data_4058 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Three-Dimensional Structures of Three Engineered Cellulose-Binding Domains of Cellobiohydrolase I from Trichoderma reesei ; _BMRB_accession_number 4058 _BMRB_flat_file_name bmr4058.str _Entry_type original _Submission_date 1997-09-05 _Accession_date 1997-09-24 _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 Mattinen Maija-Liisa M.-L.M. PhLic 2 Kontteli Maarit . . 3 Kerovuo Janne . . 4 Linder Markus . . 5 Annila Arto . . 6 Lindeberg Gunnar . . 7 Reinikainen Tapani . . 8 Drakenberg Torbjorn . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 180 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 1998-02-25 reformat BMRB 'converted to NMR-STAR version 2.1' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full ; Mattinen, M-L. M., Kontteli, M., Kerovuo, J., Linder, M., Lindeberg, G., Reinikainen, T., and Drakenberg T., "Three-Dimensional Structures of Three Engineered Cellulose-Binding Domains of Cellobiohydrolase I from Trichoderma reesei," Protein Sci. 6, 294-303 (1997). ; _Citation_title ; Three-Dimensional Structures of Three Engineered Cellulose-Binding Domains of Cellobiohydrolase I from Trichoderma reesei ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code 97194052 _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Mattinen Maija-Liisa M.-L.M. PhLic 2 Kontteli Maarit . . 3 Kerovuo Janne . . 4 Linder Markus . . 5 Annila Arto . . 6 Lindeberg Gunnar . . 7 Reinikainen Tapani . . 8 Drakenberg Torbjorn . . stop_ _Journal_abbreviation 'Protein Sci.' _Journal_name_full 'Protein Science' _Journal_volume 6 _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 294 _Page_last 303 _Year 1997 _Details . loop_ _Keyword cellulase 'nuclear magnetic resonance spectroscopy' 'structure determination' 'cellulose binding domain (CBD)' stop_ save_ ################################## # Molecular system description # ################################## save_Y31A_CBD _Saveframe_category molecular_system _Mol_system_name Y31A_CBD_Cellobiohydrolase_I _Abbreviation_common Y31A_CBD _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label Y31A $Y31A_CBD_Cellobiohydrolase_I stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_Y31A_CBD_Cellobiohydrolase_I _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'cellulose-binding domain of Cellobiohydrolase I' _Name_variant Y31A _Abbreviation_common CBD _Molecular_mass 4000 _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 36 _Mol_residue_sequence ; TQSHYGQCGGIGYSGPTVCA SGTTCQVLNPAYSQCL ; loop_ _Residue_seq_code _Residue_label 1 THR 2 GLN 3 SER 4 HIS 5 TYR 6 GLY 7 GLN 8 CYS 9 GLY 10 GLY 11 ILE 12 GLY 13 TYR 14 SER 15 GLY 16 PRO 17 THR 18 VAL 19 CYS 20 ALA 21 SER 22 GLY 23 THR 24 THR 25 CYS 26 GLN 27 VAL 28 LEU 29 ASN 30 PRO 31 ALA 32 TYR 33 SER 34 GLN 35 CYS 36 LEU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-09-22 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 192 cellobiohydrolase 100.00 36 97.22 97.22 1.80e-14 BMRB 196 cellobiohydrolase 100.00 36 97.22 97.22 1.80e-14 BMRB 25331 CBM_2M 100.00 36 97.22 97.22 1.80e-14 BMRB 25332 CBM_3M 100.00 36 97.22 97.22 1.80e-14 PDB 1AZJ "Three-Dimensional Structures Of Three Engineered Cellulose- Binding Domains Of Cellobiohydrolase I From Trichoderma Reesei, Nmr" 100.00 36 100.00 100.00 1.91e-15 PDB 1CBH "Determination Of The Three-Dimensional Structure Of The C- Terminal Domain Of Cellobiohydrolase I From Trichoderma Reesei. A St" 100.00 36 97.22 97.22 1.80e-14 PDB 2CBH "Determination Of The Three-Dimensional Structure Of The C- Terminal Domain Of Cellobiohydrolase I From Trichoderma Reesei. A St" 100.00 36 97.22 97.22 1.80e-14 PDB 2MWJ "Solution Structure Of Family 1 Carbohydrate-binding Module From Trichoderma Reesei Cel7a With O-mannose Residues At Thr1 And Se" 100.00 36 97.22 97.22 1.80e-14 PDB 2MWK "Family 1 Carbohydrate-binding Module From Trichoderma Reesei Cel7a With O-mannose Residues At Thr1, Ser3, And Ser14" 100.00 36 97.22 97.22 1.80e-14 EMBL CAA49596 "cellulose 1,4-beta-cellobiosidase [Trichoderma koningii]" 100.00 513 97.22 97.22 1.67e-13 GB AAG15502 "CBDCBHI-cohesin hybrid, partial [synthetic construct]" 100.00 210 97.22 97.22 4.90e-15 GB AAP57751 "Cip1 [Trichoderma reesei]" 91.67 316 96.97 96.97 2.14e-12 GB AAQ76092 "cellobiohydrolase I [Trichoderma viride]" 100.00 514 97.22 97.22 1.94e-13 GB AEP40512 "chimeric cellulase FnCel5A-TrCBM1-1 [synthetic construct]" 100.00 385 97.22 97.22 8.31e-18 GB AGI55989 "mEos2-CBM(Cel7A) fusion [synthetic construct]" 100.00 294 97.22 97.22 8.27e-16 PIR S45380 "cellulose 1,4-beta-cellobiosidase (EC 3.2.1.91) - fungus (Trichoderma koningii)" 100.00 513 97.22 97.22 1.67e-13 REF XP_006961566 "carbohydrate-binding module family 1 [Trichoderma reesei QM6a]" 91.67 316 96.97 96.97 2.14e-12 REF XP_006969224 "glycoside hydrolase family 7 [Trichoderma reesei QM6a]" 100.00 514 97.22 97.22 1.81e-13 SP P62694 "RecName: Full=Exoglucanase 1; AltName: Full=1,4-beta-cellobiohydrolase; AltName: Full=Exocellobiohydrolase I; Short=CBHI; AltNa" 100.00 513 97.22 97.22 1.67e-13 SP P62695 "RecName: Full=Exoglucanase 1; AltName: Full=1,4-beta-cellobiohydrolase; AltName: Full=Exocellobiohydrolase I; Short=CBHI; AltNa" 100.00 513 97.22 97.22 1.67e-13 stop_ save_ ######################################## # Molecular bond linkage definitions # ######################################## save_crosslink_bonds _Saveframe_category crosslink_bonds loop_ _Bond_order _Bond_type _Atom_one_mol_system_component_name _Atom_one_residue_seq_code _Atom_one_residue_label _Atom_one_atom_name _Atom_two_mol_system_component_name _Atom_two_residue_seq_code _Atom_two_residue_label _Atom_two_atom_name single disulfide Y31A 8 CYS SG Y31A 25 CYS SG single disulfide Y31A 19 CYS SG Y31A 35 CYS SG stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Details $Y31A_CBD_Cellobiohydrolase_I 'Hypocrea jecorina' 51453 Eukaryota Fungi Hypocrea jecorina ; Three-engineered cellulose binding domain (Y5A, Y31A, and Y32A) of Cellobiohydrolase I from Trichoderma reesi ; 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 _Details $Y31A_CBD_Cellobiohydrolase_I 'chemical synthesis' . . . . . ; The peptide was synthesized by automated solid-phase synthesis using Fmoc chemistry and purified as described Lindeberg et al 1991 (Int J Pept Protein Res 38: 253-259). ; stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_one _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Y31A_CBD_Cellobiohydrolase_I 7.9 mg/ml . stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_list _Saveframe_category NMR_spectrometer _Manufacturer . _Model . _Field_strength . _Details . save_ ############################# # NMR applied experiments # ############################# save__1 _Saveframe_category NMR_applied_experiment _Sample_label $sample_one save_ ####################### # Sample conditions # ####################### save_experimental_conditions_set_one _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 3.90 0.005 n/a temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_parameter_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 H2O H 1 proton ppm 4.88 internal direct . . . 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_Y31A_CBD_Cellobiohydrolase_I _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_one stop_ _Sample_conditions_label $experimental_conditions_set_one _Chem_shift_reference_set_label $chem_shift_reference_parameter_set_one _Mol_system_component_name Y31A _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 . 1 THR HA H 3.92 0.01 1 2 . 1 THR HB H 4.12 0.01 1 3 . 1 THR HG2 H 1.23 0.01 1 4 . 2 GLN H H 9.22 0.01 1 5 . 2 GLN HA H 4.72 0.01 1 6 . 2 GLN HB2 H 1.88 0.01 1 7 . 2 GLN HB3 H 1.84 0.01 1 8 . 2 GLN HG2 H 2.60 0.01 1 9 . 2 GLN HG3 H 2.23 0.01 1 10 . 2 GLN HE21 H 8.67 0.01 1 11 . 2 GLN HE22 H 7.08 0.01 1 12 . 3 SER H H 8.82 0.01 1 13 . 3 SER HA H 4.40 0.01 1 14 . 3 SER HB2 H 3.93 0.01 1 15 . 3 SER HB3 H 3.88 0.01 1 16 . 4 HIS H H 8.81 0.01 1 17 . 4 HIS HA H 4.14 0.01 1 18 . 4 HIS HB2 H 3.12 0.01 1 19 . 4 HIS HB3 H 2.98 0.01 1 20 . 4 HIS HD2 H 6.83 0.01 1 21 . 5 TYR H H 9.37 0.01 1 22 . 5 TYR HA H 4.14 0.01 1 23 . 5 TYR HB2 H 3.15 0.01 1 24 . 5 TYR HB3 H 3.34 0.01 1 25 . 5 TYR HE1 H 6.90 0.01 1 26 . 5 TYR HE2 H 6.90 0.01 1 27 . 5 TYR HD1 H 6.55 0.01 1 28 . 5 TYR HD2 H 6.55 0.01 1 29 . 6 GLY H H 8.88 0.01 1 30 . 6 GLY HA2 H 4.18 0.01 1 31 . 6 GLY HA3 H 3.55 0.01 1 32 . 7 GLN H H 8.71 0.01 1 33 . 7 GLN HA H 4.27 0.01 1 34 . 7 GLN HB2 H 1.67 0.01 1 35 . 7 GLN HB3 H 2.07 0.01 1 36 . 7 GLN HG2 H 2.31 0.01 1 37 . 7 GLN HG3 H 1.06 0.01 1 38 . 7 GLN HE21 H 7.19 0.01 1 39 . 7 GLN HE22 H 7.11 0.01 1 40 . 8 CYS H H 7.96 0.01 1 41 . 8 CYS HA H 5.17 0.01 1 42 . 8 CYS HB2 H 2.85 0.01 1 43 . 8 CYS HB3 H 3.48 0.01 1 44 . 9 GLY H H 6.71 0.01 1 45 . 9 GLY HA2 H 4.48 0.01 1 46 . 9 GLY HA3 H 4.26 0.01 1 47 . 10 GLY H H 8.75 0.01 1 48 . 10 GLY HA2 H 3.94 0.01 1 49 . 10 GLY HA3 H 4.43 0.01 1 50 . 11 ILE H H 8.40 0.01 1 51 . 11 ILE HA H 3.96 0.01 1 52 . 11 ILE HB H 1.20 0.01 1 53 . 11 ILE HG12 H 1.71 0.01 1 54 . 11 ILE HG13 H 0.94 0.01 1 55 . 11 ILE HG2 H 0.92 0.01 1 56 . 12 GLY H H 9.19 0.01 1 57 . 12 GLY HA2 H 3.76 0.01 1 58 . 12 GLY HA3 H 4.22 0.01 1 59 . 13 TYR H H 7.89 0.01 1 60 . 13 TYR HA H 4.59 0.01 1 61 . 13 TYR HB2 H 2.87 0.01 1 62 . 13 TYR HB3 H 2.77 0.01 1 63 . 13 TYR HD1 H 6.90 0.01 1 64 . 13 TYR HD2 H 6.90 0.01 1 65 . 13 TYR HE1 H 6.46 0.01 1 66 . 13 TYR HE2 H 6.46 0.01 1 67 . 14 SER H H 8.51 0.01 1 68 . 14 SER HA H 4.52 0.01 1 69 . 14 SER HB2 H 3.62 0.01 1 70 . 14 SER HB3 H 3.79 0.01 1 71 . 15 GLY H H 5.07 0.01 1 72 . 15 GLY HA2 H 4.05 0.01 1 73 . 15 GLY HA3 H 3.59 0.01 1 74 . 16 PRO HA H 4.49 0.01 1 75 . 16 PRO HB2 H 2.37 0.01 1 76 . 16 PRO HB3 H 1.94 0.01 1 77 . 16 PRO HG2 H 2.04 0.01 1 78 . 16 PRO HG3 H 2.01 0.01 1 79 . 16 PRO HD2 H 3.64 0.01 1 80 . 16 PRO HD3 H 3.51 0.01 1 81 . 17 THR H H 8.48 0.01 1 82 . 17 THR HA H 4.75 0.01 1 83 . 17 THR HB H 4.62 0.01 1 84 . 17 THR HG2 H 1.34 0.01 1 85 . 18 VAL H H 7.23 0.01 1 86 . 18 VAL HA H 4.11 0.01 1 87 . 18 VAL HB H 2.01 0.01 1 88 . 18 VAL HG1 H 0.97 0.01 2 89 . 18 VAL HG2 H 0.96 0.01 2 90 . 19 CYS H H 8.74 0.01 1 91 . 19 CYS HA H 4.65 0.01 1 92 . 19 CYS HB2 H 3.67 0.01 1 93 . 19 CYS HB3 H 2.25 0.01 1 94 . 20 ALA H H 8.17 0.01 1 95 . 20 ALA HA H 4.06 0.01 1 96 . 20 ALA HB H 1.32 0.01 1 97 . 21 SER H H 8.50 0.01 1 98 . 21 SER HA H 4.20 0.01 1 99 . 21 SER HB2 H 3.85 0.01 2 100 . 21 SER HB3 H 3.85 0.01 2 101 . 22 GLY H H 8.94 0.01 1 102 . 22 GLY HA2 H 4.62 0.01 1 103 . 22 GLY HA3 H 4.33 0.01 1 104 . 23 THR H H 8.16 0.01 1 105 . 23 THR HA H 4.73 0.01 1 106 . 23 THR HB H 3.78 0.01 1 107 . 23 THR HG2 H 0.51 0.01 1 108 . 24 THR H H 9.37 0.01 1 109 . 24 THR HA H 4.51 0.01 1 110 . 24 THR HB H 4.04 0.01 1 111 . 24 THR HG2 H 1.13 0.01 1 112 . 25 CYS H H 8.92 0.01 1 113 . 25 CYS HA H 4.59 0.01 1 114 . 25 CYS HB2 H 2.94 0.01 1 115 . 25 CYS HB3 H 3.17 0.01 1 116 . 26 GLN H H 9.07 0.01 1 117 . 26 GLN HA H 4.61 0.01 1 118 . 26 GLN HB2 H 2.07 0.01 1 119 . 26 GLN HB3 H 1.94 0.01 1 120 . 26 GLN HG2 H 2.44 0.01 1 121 . 26 GLN HG3 H 2.26 0.01 1 122 . 26 GLN HE21 H 7.03 0.01 1 123 . 26 GLN HE22 H 6.78 0.01 1 124 . 27 VAL H H 8.72 0.01 1 125 . 27 VAL HA H 4.07 0.01 1 126 . 27 VAL HB H 1.94 0.01 1 127 . 27 VAL HG1 H 0.69 0.01 2 128 . 27 VAL HG2 H 0.93 0.01 2 129 . 28 LEU H H 8.68 0.01 1 130 . 28 LEU HA H 4.69 0.01 1 131 . 28 LEU HB2 H 1.93 0.01 1 132 . 28 LEU HB3 H 1.80 0.01 1 133 . 28 LEU HG H 1.80 0.01 1 134 . 28 LEU HD1 H 1.05 0.01 2 135 . 28 LEU HD2 H 0.93 0.01 2 136 . 29 ASN H H 8.62 0.01 1 137 . 29 ASN HB2 H 3.16 0.01 1 138 . 29 ASN HB3 H 3.05 0.01 1 139 . 29 ASN HD21 H 7.75 0.01 1 140 . 29 ASN HD22 H 7.04 0.01 1 141 . 30 PRO HA H 4.31 0.01 1 142 . 30 PRO HB2 H 2.49 0.01 1 143 . 30 PRO HG2 H 2.17 0.01 1 144 . 30 PRO HG3 H 1.96 0.01 1 145 . 30 PRO HD2 H 3.88 0.01 1 146 . 30 PRO HD3 H 3.76 0.01 1 147 . 31 ALA H H 8.39 0.01 1 148 . 31 ALA HA H 4.54 0.01 1 149 . 31 ALA HB H 1.52 0.01 1 150 . 32 TYR H H 8.01 0.01 1 151 . 32 TYR HA H 4.66 0.01 1 152 . 32 TYR HB2 H 2.79 0.01 1 153 . 32 TYR HB3 H 2.78 0.01 1 154 . 32 TYR HD1 H 6.95 0.01 1 155 . 32 TYR HD2 H 6.95 0.01 1 156 . 32 TYR HE1 H 6.59 0.01 1 157 . 32 TYR HE2 H 6.59 0.01 1 158 . 33 SER H H 6.78 0.01 1 159 . 33 SER HA H 5.22 0.01 1 160 . 33 SER HB2 H 3.55 0.01 1 161 . 33 SER HB3 H 2.85 0.01 1 162 . 34 GLN H H 9.10 0.01 1 163 . 34 GLN HA H 4.79 0.01 1 164 . 34 GLN HB2 H 1.89 0.01 1 165 . 34 GLN HB3 H 1.64 0.01 1 166 . 34 GLN HG2 H 2.12 0.01 1 167 . 34 GLN HG3 H 2.08 0.01 1 168 . 34 GLN HE21 H 7.79 0.01 1 169 . 34 GLN HE22 H 6.88 0.01 1 170 . 35 CYS H H 8.55 0.01 1 171 . 35 CYS HA H 5.07 0.01 1 172 . 35 CYS HB2 H 3.40 0.01 1 173 . 35 CYS HB3 H 2.90 0.01 1 174 . 36 LEU H H 9.08 0.01 1 175 . 36 LEU HA H 4.52 0.01 1 176 . 36 LEU HB2 H 1.59 0.01 1 177 . 36 LEU HB3 H 1.56 0.01 1 178 . 36 LEU HG H 1.35 0.01 1 179 . 36 LEU HD1 H 0.99 0.01 2 180 . 36 LEU HD2 H 0.94 0.01 2 stop_ save_