data_1028 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H NMR Study of the Role of Individual Heme Propionates in Modulating Structural and Dynamic Properties of the Heme Pocket in Myoglobin ; _BMRB_accession_number 1028 _BMRB_flat_file_name bmr1028.str _Entry_type update _Submission_date 1995-07-31 _Accession_date 1996-03-25 _Entry_origination BMRB _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Hauksson Jon B. . 2 'La Mar' Gerd N. . 3 Pandey Ravindra K. . 4 Rezzano Irene N. . 5 Smith Kevin M. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 7 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-06-14 revision BMRB 'Complete natural source information' 1999-06-14 revision BMRB 'Converted to BMRB NMR-STAR V 2.1 format' 1996-03-25 reformat BMRB 'Converted to the BMRB 1996-03-01 STAR flat-file format' 1995-07-31 original BMRB 'Last release in original BMRB flat-file format' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full ; Hauksson, Jon B., La Mar, Gerd N., Pandey, Ravindra K., Rezzano, Irene N., Smith, Kevin M., "1H NMR Study of the Role of Individual Heme Propionates in Modulating Structural and Dynamic Properties of the Heme Pocket in Myoglobin," J. Am. Chem. Soc. 112, 6198-6205 (1990). ; _Citation_title ; 1H NMR Study of the Role of Individual Heme Propionates in Modulating Structural and Dynamic Properties of the Heme Pocket in Myoglobin ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Hauksson Jon B. . 2 'La Mar' Gerd N. . 3 Pandey Ravindra K. . 4 Rezzano Irene N. . 5 Smith Kevin M. . stop_ _Journal_abbreviation 'J. Am. Chem. Soc.' _Journal_volume 112 _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 6198 _Page_last 6205 _Year 1990 _Details . save_ ################################## # Molecular system description # ################################## save_system_myoglobin _Saveframe_category molecular_system _Mol_system_name myoglobin _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label myoglobin $myoglobin stop_ _System_molecular_weight . _System_oligomer_state ? _System_paramagnetic ? _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_myoglobin _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common myoglobin _Molecular_mass . _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 153 _Mol_residue_sequence ; GLSDGEWQQVLNVWGKVEAD IAGHGQEVLIRLFTGHPETL EKFDKFKHLKTEAEMKASED LKKHGTVVLTALGGILKKKG HHEAELKPLAQSHATKHKIP IKYLEFISDAIIHVLHSKHP GNFGADAQGAMTKALELFRN DIAAKYKELGFQG ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 LEU 3 SER 4 ASP 5 GLY 6 GLU 7 TRP 8 GLN 9 GLN 10 VAL 11 LEU 12 ASN 13 VAL 14 TRP 15 GLY 16 LYS 17 VAL 18 GLU 19 ALA 20 ASP 21 ILE 22 ALA 23 GLY 24 HIS 25 GLY 26 GLN 27 GLU 28 VAL 29 LEU 30 ILE 31 ARG 32 LEU 33 PHE 34 THR 35 GLY 36 HIS 37 PRO 38 GLU 39 THR 40 LEU 41 GLU 42 LYS 43 PHE 44 ASP 45 LYS 46 PHE 47 LYS 48 HIS 49 LEU 50 LYS 51 THR 52 GLU 53 ALA 54 GLU 55 MET 56 LYS 57 ALA 58 SER 59 GLU 60 ASP 61 LEU 62 LYS 63 LYS 64 HIS 65 GLY 66 THR 67 VAL 68 VAL 69 LEU 70 THR 71 ALA 72 LEU 73 GLY 74 GLY 75 ILE 76 LEU 77 LYS 78 LYS 79 LYS 80 GLY 81 HIS 82 HIS 83 GLU 84 ALA 85 GLU 86 LEU 87 LYS 88 PRO 89 LEU 90 ALA 91 GLN 92 SER 93 HIS 94 ALA 95 THR 96 LYS 97 HIS 98 LYS 99 ILE 100 PRO 101 ILE 102 LYS 103 TYR 104 LEU 105 GLU 106 PHE 107 ILE 108 SER 109 ASP 110 ALA 111 ILE 112 ILE 113 HIS 114 VAL 115 LEU 116 HIS 117 SER 118 LYS 119 HIS 120 PRO 121 GLY 122 ASN 123 PHE 124 GLY 125 ALA 126 ASP 127 ALA 128 GLN 129 GLY 130 ALA 131 MET 132 THR 133 LYS 134 ALA 135 LEU 136 GLU 137 LEU 138 PHE 139 ARG 140 ASN 141 ASP 142 ILE 143 ALA 144 ALA 145 LYS 146 TYR 147 LYS 148 GLU 149 LEU 150 GLY 151 PHE 152 GLN 153 GLY stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-09-23 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value BMRB 1030 myoglobin 100.00 153 100.00 100.00 5.69e-104 BMRB 1031 myoglobin 100.00 153 100.00 100.00 5.69e-104 BMRB 1032 myoglobin 100.00 153 100.00 100.00 5.69e-104 BMRB 1033 myoglobin 100.00 153 100.00 100.00 5.69e-104 BMRB 1202 myoglobin 100.00 153 100.00 100.00 5.69e-104 BMRB 1203 myoglobin 100.00 153 100.00 100.00 5.69e-104 BMRB 1205 myoglobin 100.00 153 100.00 100.00 5.69e-104 BMRB 17057 Mb 100.00 154 99.35 100.00 3.03e-103 BMRB 17116 myoglobin 100.00 153 99.35 100.00 3.16e-103 BMRB 2935 myoglobin 100.00 153 100.00 100.00 5.69e-104 BMRB 2936 myoglobin 100.00 153 100.00 100.00 5.69e-104 PDB 1AZI "Myoglobin (Horse Heart) Recombinant Wild-Type Complexed With Azide" 100.00 153 99.35 100.00 3.16e-103 PDB 1BJE "H64t Variant Of Myoglobin (Horse Heart) Recombinant Wild- Type Complexed With Azide" 100.00 153 98.69 99.35 5.02e-102 PDB 1DWR "Myoglobin (Horse Heart) Wild-Type Complexed With Co" 100.00 153 99.35 100.00 3.16e-103 PDB 1DWS "Photolyzed Carbonmonoxy Myoglobin (Horse Heart)" 100.00 153 99.35 100.00 3.16e-103 PDB 1DWT "Photorelaxed Horse Heart Myoglobin Co Complex" 100.00 153 99.35 100.00 3.16e-103 PDB 1GJN "Hydrogen Peroxide Derived Myoglobin Compound Ii At Ph 5.2" 100.00 153 99.35 100.00 3.16e-103 PDB 1HRM "The Proximal Ligand Variant His93tyr Of Horse Heart Myoglobin" 100.00 153 98.69 100.00 1.40e-102 PDB 1HSY "Origin Of The Ph-Dependent Spectroscopic Properties Of Pentacoordinate Metmyoglobin Variants" 100.00 153 98.69 99.35 5.02e-102 PDB 1NPF "Myoglobin (Horse Heart) Wild-Type Complexed With Nitric Oxide" 100.00 153 99.35 100.00 3.16e-103 PDB 1NPG "Myoglobin (Horse Heart) Wild-Type Complexed With Nitrosoethane" 100.00 153 99.35 100.00 3.16e-103 PDB 1NZ2 "K45e Variant Of Horse Heart Myoglobin" 100.00 153 98.69 100.00 1.35e-102 PDB 1NZ3 "K45e-K63e Variant Of Horse Heart Myoglobin" 100.00 153 98.04 100.00 4.86e-102 PDB 1NZ4 "The Horse Heart Myoglobin Variant K45eK63E COMPLEXED WITH Cadmium" 100.00 153 98.04 100.00 4.86e-102 PDB 1NZ5 "The Horse Heart Myoglobin Variant K45eK63E COMPLEXED WITH Manganese" 100.00 153 98.04 100.00 4.86e-102 PDB 1RSE "Myoglobin (horse Heart) Mutant With Ser 92 Replaced By Asp (s92d)" 100.00 153 98.69 99.35 2.39e-102 PDB 1WLA "Myoglobin (horse Heart) Recombinant Wild-type" 100.00 153 99.35 100.00 3.16e-103 PDB 1XCH "Myoglobin (Horse Heart) Mutant With Leu 104 Replaced By Asn (L104n)" 100.00 153 98.69 99.35 3.50e-102 PDB 1YMA "Structural Characterization Of Heme Ligation In The His64-- >tyr Variant Of Myoglobin" 100.00 153 98.69 100.00 1.40e-102 PDB 1YMB "High Resolution Study Of The Three-Dimensional Structure Of Horse Heart Metmyoglobin" 100.00 153 99.35 100.00 3.16e-103 PDB 1YMC "Three-Dimensional Structure Of Cyanomet-Sulfmyoglobin C" 100.00 153 99.35 100.00 3.16e-103 PDB 2FRF "Horse Heart Myoglobin, Nitrite Adduct, Crystal Soak" 100.00 153 99.35 100.00 3.16e-103 PDB 2FRI "Horse Heart Myoglobin, Nitrite Adduct, Co-crystallized" 100.00 153 99.35 100.00 3.16e-103 PDB 2FRJ "Nitrosyl Horse Heart Myoglobin, NitriteDITHIONITE METHOD" 100.00 153 99.35 100.00 3.16e-103 PDB 2FRK "Nitrosyl Horse Heart Myoglobin, Nitric Oxide Gas Method" 100.00 153 99.35 100.00 3.16e-103 PDB 2IN4 "Crystal Structure Of Myoglobin With Charge Neutralized Heme, Zndmb-Dme" 100.00 153 99.35 100.00 3.16e-103 PDB 2NSR "Nitromethane Modified Horse Heart Myoglobin" 100.00 153 99.35 100.00 3.16e-103 PDB 2NSS "Nitrobenzene Modified Horse Heart Myoglobin" 100.00 153 99.35 100.00 3.16e-103 PDB 2O58 "Horse Heart Met Manganese Myoglobin" 100.00 153 99.35 100.00 3.16e-103 PDB 2O5B "Manganese Horse Heart Myoglobin, Reduced" 100.00 153 99.35 100.00 3.16e-103 PDB 2O5L "Manganese Horse Heart Myoglobin, Methanol Modified" 100.00 153 99.35 100.00 3.16e-103 PDB 2O5M "Manganese Horse Heart Myoglobin, Azide Modified" 100.00 153 99.35 100.00 3.16e-103 PDB 2O5O "Manganese Horse Heart Myoglobin, Nitrite Modified" 100.00 153 99.35 100.00 3.16e-103 PDB 2O5Q "Manganese Horse Heart Myoglobin, Nitric Oxide Modified" 100.00 153 99.35 100.00 3.16e-103 PDB 2O5S "Cobalt Horse Heart Myoglobin, Nitrite Modified" 100.00 153 99.35 100.00 3.16e-103 PDB 2O5T "Cobalt Horse Heart Myoglobin, Oxidized" 100.00 153 99.35 100.00 3.16e-103 PDB 2V1E "Crystal Structure Of Radiation-Induced Myoglobin Compound Ii - Intermediate H At Ph 6.8" 100.00 153 99.35 100.00 3.16e-103 PDB 2V1F "Crystal Structure Of Radiation-Induced Myoglobin Compound Ii - Intermediate H At Ph 8.7" 100.00 153 99.35 100.00 3.16e-103 PDB 2V1G "Crystal Structure Of Radiation-Induced Myoglobin Compound Ii - Intermediate H At Ph 5.2" 100.00 153 99.35 100.00 3.16e-103 PDB 2V1H "Crystal Structure Of Radiation-Induced Metmyoglobin - Aqua Ferrous Myoglobin At Ph 5.2" 100.00 153 99.35 100.00 3.16e-103 PDB 2V1I "Crystal Structure Of Radiation-Induced Metmyoglobin - Aqua Ferrous Myoglobin At Ph 6.8" 100.00 153 99.35 100.00 3.16e-103 PDB 2V1J "Crystal Structure Of Radiation-Induced Metmyoglobin - Aqua Ferrous Myoglobin At Ph 8.7" 100.00 153 99.35 100.00 3.16e-103 PDB 2V1K "Crystal Structure Of Ferrous Deoxymyoglobin At Ph 6.8" 100.00 153 99.35 100.00 3.16e-103 PDB 2VLX "Crystal Structure Of Peroxymyoglobin Generated By Cryoradiolytic Reduction Of Myoglobin Compound Iii" 100.00 153 99.35 100.00 3.16e-103 PDB 2VLY "Crystal Structure Of Myoglobin Compound Iii (Radiation- Induced)" 100.00 153 99.35 100.00 3.16e-103 PDB 2VLZ "Crystal Structure Of Peroxymyoglobin Generated By Cryoradiolytic Reduction Of Myoglobin Compound Iii" 100.00 153 99.35 100.00 3.16e-103 PDB 2VM0 "Crystal Structure Of Radiation-Induced Myoglobin Compound Ii Generated After Annealing Of Peroxymyoglobin" 100.00 153 99.35 100.00 3.16e-103 PDB 3BA2 "Cyanide Bound Chlorin Substituted Myoglobin" 100.00 153 99.35 100.00 3.16e-103 PDB 3HC9 "Ferric Horse Heart Myoglobin; H64v Mutant" 100.00 153 98.69 99.35 8.11e-102 PDB 3HEN "Ferric Horse Heart Myoglobin; H64vV67R MUTANT" 100.00 153 98.04 98.69 8.13e-101 PDB 3HEO "Ferric Horse Heart Myoglobin; H64vV67R MUTANT, NITRITE Modified" 100.00 153 98.04 98.69 8.13e-101 PDB 3HEP "Ferric Horse Heart Myoglobin; H64v Mutant, Nitrite Modified" 100.00 153 98.69 99.35 8.11e-102 PDB 3LR7 "Ferric Horse Heart Myoglobin, Nitrite Adduct" 100.00 153 99.35 100.00 3.16e-103 PDB 3LR9 "X-Ray Photogenerated Ferrous Horse Heart Myoglobin, Nitrite Adduct" 100.00 153 99.35 100.00 3.16e-103 PDB 3RJ6 "Crystal Structure Of Horse Heart Ferric Myoglobin; K45eK63EK96E Mutant" 100.00 153 97.39 100.00 1.86e-101 PDB 3RJN "Horse Heart Myoglobin: D44kD60K MUTANT WITH ZINC (II) - Deuteroporphyrin Dimethyl Ester" 100.00 153 98.04 98.69 4.56e-101 PDB 3V2V "Nitrite Bound Chlorin Substituted Myoglobin- Method 1" 100.00 153 99.35 100.00 3.16e-103 PDB 3V2Z "Nitrite Bound Chlorin Substituted Myoglobin- Method 2" 100.00 153 99.35 100.00 3.16e-103 PDB 3VAU "Myoglobin Nitrite Structure: Nitriheme Modified" 100.00 153 99.35 100.00 3.16e-103 PDB 3VM9 "Dimeric Horse Myoglobin" 100.00 153 99.35 100.00 3.16e-103 PDB 3WFT "Crystal Structure Of Horse Heart Myoglobin Reconstituted With Cobalt(ii) Tetradehydrocorrin" 100.00 153 99.35 100.00 3.16e-103 PDB 3WFU "Crystal Structure Of Horse Heart Myoglobin Reconstituted With Cobalt(i) Tetradehydrocorrin" 100.00 153 99.35 100.00 3.16e-103 PDB 3WI8 "Crystal Structure Of Horse Heart Myoglobin Reconstituted With Manganese Porphycene" 100.00 153 99.35 100.00 3.16e-103 PDB 3WYO "Heterodimeric Myoglobin Formed By Domain Swapping" 100.00 153 98.04 99.35 7.44e-102 PDB 4DC7 "Crystal Structure Of Myoglobin Exposed To Excessive Sonicc Imaging Laser Dose." 99.35 152 99.34 100.00 1.51e-102 PDB 4DC8 "Crystal Structure Of Myoglobin Unexposed To Excessive Sonicc Imaging Laser Dose." 99.35 152 99.34 100.00 1.51e-102 PDB 5CMV "Ultrafast Dynamics In Myoglobin: Dark-state, Co-ligated Structure" 99.35 152 99.34 100.00 1.51e-102 PDB 5CN4 "Ultrafast Dynamics In Myoglobin: -0.1 Ps Time Delay" 99.35 152 99.34 100.00 1.51e-102 PDB 5CN5 "Ultrafast Dynamics In Myoglobin: 0 Ps Time Delay" 99.35 152 99.34 100.00 1.51e-102 PDB 5CN6 "Ultrafast Dynamics In Myoglobin: 0.1 Ps Time Delay" 99.35 152 99.34 100.00 1.51e-102 PDB 5CN7 "Ultrafast Dynamics In Myoglobin: 0.2 Ps Time Delay" 99.35 152 99.34 100.00 1.51e-102 PDB 5CN8 "Ultrafast Dynamics In Myoglobin: 0.3 Ps Time Delay" 99.35 152 99.34 100.00 1.51e-102 PDB 5CN9 "Ultrafast Dynamics In Myoglobin: 0.4 Ps Time Delay" 99.35 153 99.34 100.00 1.56e-102 PDB 5CNB "Ultrafast Dynamics In Myoglobin: 0.5 Ps Time Delay" 99.35 152 99.34 100.00 1.51e-102 PDB 5CNC "Ultrafast Dynamics In Myoglobin: 0.6 Ps Time Delay" 99.35 152 99.34 100.00 1.51e-102 PDB 5CND "Ultrafast Dynamics In Myoglobin: 3 Ps Time Delay" 99.35 152 99.34 100.00 1.51e-102 PDB 5CNE "Ultrafast Dynamics In Myoglobin: 10 Ps Time Delay" 99.35 152 99.34 100.00 1.51e-102 PDB 5CNF "Ultrafast Dynamics In Myoglobin: 50 Ps Time Delay" 99.35 152 99.34 100.00 1.51e-102 PDB 5CNG "Ultrafast Dynamics In Myoglobin: 150 Ps Time Delay" 99.35 152 99.34 100.00 1.51e-102 PDB 5D5R "Horse-heart Myoglobin - Deoxy State" 99.35 152 99.34 100.00 1.51e-102 REF NP_001157488 "myoglobin [Equus caballus]" 100.00 154 99.35 100.00 3.03e-103 REF XP_008542050 "PREDICTED: myoglobin [Equus przewalskii]" 100.00 154 99.35 100.00 3.03e-103 SP P68082 "RecName: Full=Myoglobin" 100.00 154 99.35 100.00 3.03e-103 SP P68083 "RecName: Full=Myoglobin" 100.00 154 99.35 100.00 3.03e-103 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Strain _Tissue $myoglobin 'domestic horse' 9796 Eukaryota Metazoa Equus caballus generic 'skeletal muscle' stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $myoglobin 'not available' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_one _Saveframe_category sample _Sample_type solution _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_list _Saveframe_category NMR_spectrometer _Manufacturer unknown _Model unknown _Field_strength 0 _Details 'spectrometer information not available' save_ ############################# # NMR applied experiments # ############################# save__1 _Saveframe_category NMR_applied_experiment _Sample_label $sample_one save_ ####################### # Sample conditions # ####################### save_sample_condition_set_one _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 8.6 . na temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_par_set_one _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio_citation_label _Correction_value_citation_label DSS H . . ppm 0 . . . . . $entry_citation $entry_citation stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_chemical_shift_assignment_data_set_one _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_one stop_ _Sample_conditions_label $sample_condition_set_one _Chem_shift_reference_set_label $chem_shift_reference_par_set_one _Mol_system_component_name myoglobin _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 . 43 PHE HE1 H 12.4 . 1 2 . 43 PHE HE2 H 12.4 . 1 3 . 43 PHE HZ H 18.1 . 1 4 . 99 ILE HG12 H -7.5 . 1 5 . 99 ILE HG13 H -7.5 . 1 6 . 99 ILE HG2 H -2.9 . 1 7 . 99 ILE HD1 H -3.2 . 1 stop_ save_