data_17097 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Electrochemical and NMR spectroscopic studies of distal pocket mutants of nitrophorin 2: Stablility, structure, and dynamics of axial ligand complexes ; _BMRB_accession_number 17097 _BMRB_flat_file_name bmr17097.str _Entry_type original _Submission_date 2010-08-02 _Accession_date 2010-08-02 _Entry_origination author _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 Shokhireva Tatjana K.H. . 2 Berry Robert E. . 3 Uno Elizabeth . . 4 Balfour Celia A. . 5 Zhang Hongjun . . 6 Walker F. A. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count chemical_rates 1 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-11-10 original author . stop_ _Original_release_date 2010-11-10 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Electrochemical and NMR spectroscopic studies of distal pocket mutants of nitrophorin 2: Stability, structure, and dynamics of acial ligand complexes' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 12642672 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Shokhireva Tatjana K.H. . 2 Berry Robert E. . 3 Uno Elizabeth . . 4 Balfour Celia A. . 5 Zhang Hongjun . . 6 Walker F. A. . stop_ _Journal_abbreviation 'Proc. Natl. Acad. Sci. U.S.A.' _Journal_name_full 'Proceedings of the National Academy of Sciences of the United States of America' _Journal_volume 100 _Journal_issue 7 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 3778 _Page_last 3783 _Year 2003 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'NP2(L122V0)/IMD complex' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label NP2(L122V) $NP2(L122V) IMD $IMD 2-METHYLIMIDAZOLE $2MZ stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_NP2(L122V) _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common NP2(L122V) _Molecular_mass . _Mol_thiol_state 'not reported' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 179 _Mol_residue_sequence ; DCSTNISPKQGLDKAKYFSG KWYVTHFLDKDPQVTDQYCS SFTPRESDGTVKEALYHYNA NKKTSFYNIGEGKLESSGLQ YTAKYKTVDKKKAVLKEADE KNSYTLTVLEADDSSALVHI CVREGSKDLGDLYTVLTHQK DAEPSAKVKSAVTQAGLQLS QFVGTKDLGCQYDDQFTSL ; loop_ _Residue_seq_code _Residue_label 1 ASP 2 CYS 3 SER 4 THR 5 ASN 6 ILE 7 SER 8 PRO 9 LYS 10 GLN 11 GLY 12 LEU 13 ASP 14 LYS 15 ALA 16 LYS 17 TYR 18 PHE 19 SER 20 GLY 21 LYS 22 TRP 23 TYR 24 VAL 25 THR 26 HIS 27 PHE 28 LEU 29 ASP 30 LYS 31 ASP 32 PRO 33 GLN 34 VAL 35 THR 36 ASP 37 GLN 38 TYR 39 CYS 40 SER 41 SER 42 PHE 43 THR 44 PRO 45 ARG 46 GLU 47 SER 48 ASP 49 GLY 50 THR 51 VAL 52 LYS 53 GLU 54 ALA 55 LEU 56 TYR 57 HIS 58 TYR 59 ASN 60 ALA 61 ASN 62 LYS 63 LYS 64 THR 65 SER 66 PHE 67 TYR 68 ASN 69 ILE 70 GLY 71 GLU 72 GLY 73 LYS 74 LEU 75 GLU 76 SER 77 SER 78 GLY 79 LEU 80 GLN 81 TYR 82 THR 83 ALA 84 LYS 85 TYR 86 LYS 87 THR 88 VAL 89 ASP 90 LYS 91 LYS 92 LYS 93 ALA 94 VAL 95 LEU 96 LYS 97 GLU 98 ALA 99 ASP 100 GLU 101 LYS 102 ASN 103 SER 104 TYR 105 THR 106 LEU 107 THR 108 VAL 109 LEU 110 GLU 111 ALA 112 ASP 113 ASP 114 SER 115 SER 116 ALA 117 LEU 118 VAL 119 HIS 120 ILE 121 CYS 122 VAL 123 ARG 124 GLU 125 GLY 126 SER 127 LYS 128 ASP 129 LEU 130 GLY 131 ASP 132 LEU 133 TYR 134 THR 135 VAL 136 LEU 137 THR 138 HIS 139 GLN 140 LYS 141 ASP 142 ALA 143 GLU 144 PRO 145 SER 146 ALA 147 LYS 148 VAL 149 LYS 150 SER 151 ALA 152 VAL 153 THR 154 GLN 155 ALA 156 GLY 157 LEU 158 GLN 159 LEU 160 SER 161 GLN 162 PHE 163 VAL 164 GLY 165 THR 166 LYS 167 ASP 168 LEU 169 GLY 170 CYS 171 GLN 172 TYR 173 ASP 174 ASP 175 GLN 176 PHE 177 THR 178 SER 179 LEU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-09-30 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 PDB 1EUO "Crystal Structure Of Nitrophorin 2 (Prolixin-S)" 100.00 180 99.44 100.00 6.30e-126 PDB 1PEE "Crystal Structure Of Nitrophorin 2 Complex With Imidazole" 100.00 180 99.44 100.00 6.30e-126 PDB 1PM1 "Crystal Structure Of Nitrophorin 2 L122vL132V MUTANT Complex With Imidazole" 100.00 180 99.44 100.00 6.16e-126 PDB 1T68 "Crystal Structure Of Nitrophorin 2 Complex With No" 100.00 180 99.44 100.00 6.30e-126 PDB 2A3F "Crystal Structure Of Nitrophorin 2 Aqua Complex" 100.00 180 99.44 100.00 6.30e-126 PDB 2ACP "Crystal Structure Of Nitrophorin 2 Aqua Complex" 100.00 180 99.44 100.00 6.30e-126 PDB 2AH7 "Crystal Structure Of Nitrophorin 2 Aqua Complex" 100.00 180 99.44 100.00 6.30e-126 PDB 2AL0 "Crystal Structure Of Nitrophorin 2 Ferrous Aqua Complex" 100.00 180 99.44 100.00 6.30e-126 PDB 2ALL "Crystal Structure Of L122vL132V MUTANT OF NITROPHORIN 2" 100.00 180 99.44 100.00 6.16e-126 PDB 2AMM "Crystal Structure Of L122vL132V MUTANT OF NITROPHORIN 2" 100.00 180 99.44 100.00 6.16e-126 PDB 2ASN "Crystal Structure Of D1a Mutant Of Nitrophorin 2 Complexed With Imidazole" 99.44 179 99.44 100.00 3.73e-125 PDB 2EU7 "Crystal Structure Of D1a Mutant Of Nitrophorin 2 Complexed With Ammonia" 99.44 179 99.44 100.00 3.73e-125 PDB 2GTF "Crystal Structure Of Nitrophorin 2 Complex With Pyrimidine" 100.00 180 99.44 100.00 6.30e-126 PDB 2HYS "Crystal Structure Of Nitrophorin 2 Complexed With Cyanide" 100.00 180 99.44 100.00 6.30e-126 GB AAB09588 "salivary nitrophorin 2 [Rhodnius prolixus]" 100.00 202 99.44 100.00 5.41e-126 GB AAB41587 "prolixin-S [Rhodnius prolixus]" 100.00 202 99.44 100.00 5.41e-126 SP Q26241 "RecName: Full=Nitrophorin-2; Short=NP2; AltName: Full=Prolixin-S; Flags: Precursor" 100.00 202 99.44 100.00 5.41e-126 stop_ save_ ############# # Ligands # ############# save_IMD _Saveframe_category ligand _Mol_type non-polymer _Name_common "IMD (IMIDAZOLE)" _BMRB_code . _PDB_code IMD _Molecular_mass 69.085 _Mol_charge 1 _Mol_paramagnetic no _Mol_aromatic yes _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Tue Jun 9 14:42:19 2009 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons C2 C2 C . 0 . ? C4 C4 C . 0 . ? C5 C5 C . 0 . ? H2 H2 H . 0 . ? H4 H4 H . 0 . ? H5 H5 H . 0 . ? HN1 HN1 H . 0 . ? HN3 HN3 H . 0 . ? N1 N1 N . 0 . ? N3 N3 N . 1 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name SING N1 C2 ? ? SING N1 C5 ? ? SING N1 HN1 ? ? DOUB C2 N3 ? ? SING C2 H2 ? ? SING N3 C4 ? ? SING N3 HN3 ? ? DOUB C4 C5 ? ? SING C4 H4 ? ? SING C5 H5 ? ? stop_ _Mol_thiol_state 'not present' _Sequence_homology_query_date . save_ save_2MZ _Saveframe_category ligand _Mol_type non-polymer _Name_common "2MZ (2-METHYLIMIDAZOLE)" _BMRB_code . _PDB_code 2MZ _Molecular_mass 82.104 _Mol_charge 0 _Mol_paramagnetic no _Mol_aromatic yes _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Tue Jun 9 12:11:01 2009 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons C2 C2 C . 0 . ? C4 C4 C . 0 . ? C5 C5 C . 0 . ? C6 C6 C . 0 . ? H4 H4 H . 0 . ? H5 H5 H . 0 . ? H61 H61 H . 0 . ? H62 H62 H . 0 . ? H63 H63 H . 0 . ? HN1 HN1 H . 0 . ? N1 N1 N . 0 . ? N3 N3 N . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name SING N1 C2 ? ? SING N1 C5 ? ? SING N1 HN1 ? ? DOUB C2 N3 ? ? SING C2 C6 ? ? SING N3 C4 ? ? DOUB C4 C5 ? ? SING C4 H4 ? ? SING C5 H5 ? ? SING C6 H61 ? ? SING C6 H62 ? ? SING C6 H63 ? ? stop_ _Mol_thiol_state 'not present' _Sequence_homology_query_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $NP2(L122V) 'Rhodnius prolixus' 13249 Eukaryota Metazoa Rhodnius prolixus 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 $NP2(L122V) 'recombinant technology' . Escherichia coli . na stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $NP2(L122V) . mM 3 6 'natural abundance' 'phosphate buffer' 30 mM . . 'natural abundance' $IMD titrated mM . . 'natural abundance' D2O 100 % . . 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $NP2(L122V) . mM 3 6 'natural abundance' 'phosphate buffer' 30 mM . . 'natural abundance' $2MZ 1 M . . 'natural abundance' D2O 100 % . . 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_HEME_METHYL_SHIFT_PATTERNS _Saveframe_category software _Name HEME_METHYL_SHIFT_PATTERNS _Version . loop_ _Vendor _Address _Electronic_address na . www.chem.arizona.edu/~shokhirn/nikolai/programs/prgsciedu.html stop_ loop_ _Task 'heme methyl assignments' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 500 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-13C_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_2 save_ save_2D_1H-1H_TOCSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 save_ save_2D_1H-1H_TOCSY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_2 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 7.0 . pH pressure 1 . atm temperature 296.65 13.5 K stop_ save_