Structure of PDB 3t7c Chain B Binding Site BS01

Receptor Information
>3t7c Chain B (length=277) Species: 243243 (Mycobacterium avium 104) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AGKVEGKVAFITGAARGQGRSHAITLAREGADIIAIDVCKQLDGVKLPMS
TPDDLAETVRQVEALGRRIIASQVDVRDFDAMQAAVDDGVTQLGRLDIVL
ANAALASEGTRLNRMDPKTWRDMIDVNLNGAWITARVAIPHIMAGKRGGS
IVFTSSIGGLRGAENIGNYIASKHGLHGLMRTMALELGPRNIRVNIVCPS
SVATPMLLNEPTYRMFRPDLENPTVEDFQVASRQMHVLPIPYVEPADISN
AILFLVSDDARYITGVSLPVDGGALLK
Ligand information
Ligand IDNAD
InChIInChI=1S/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
InChIKeyBAWFJGJZGIEFAR-NNYOXOHSSA-N
SMILES
SoftwareSMILES
CACTVS 3.341NC(=O)c1ccc[n+](c1)[C@@H]2O[C@H](CO[P]([O-])(=O)O[P@](O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O
OpenEye OEToolkits 1.5.0c1cc(c[n+](c1)C2C(C(C(O2)COP(=O)([O-])OP(=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5N)O)O)O)O)C(=O)N
CACTVS 3.341NC(=O)c1ccc[n+](c1)[CH]2O[CH](CO[P]([O-])(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O
OpenEye OEToolkits 1.5.0c1cc(c[n+](c1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO[P@@](=O)([O-])O[P@@](=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O)O)O)C(=O)N
FormulaC21 H27 N7 O14 P2
NameNICOTINAMIDE-ADENINE-DINUCLEOTIDE
ChEMBLCHEMBL1234613
DrugBankDB14128
ZINC
PDB chain3t7c Chain B Residue 279 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB3t7c Mycofactocin-associated mycobacterial dehydrogenases with non-exchangeable NAD cofactors.
Resolution1.95 Å
Binding residue
(original residue number in PDB)		G14 R17 G18 Q19 D38 V39 S51 D76 V77 N103 A104 A105 T155 Y170 K174 S201 S202 V203 T205 M207
Binding residue
(residue number reindexed from 1)		G13 R16 G17 Q18 D37 V38 S50 D75 V76 N102 A103 A104 T154 Y169 K173 S200 S201 V202 T204 M206
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) G18 S157 Y170 K174
Catalytic site (residue number reindexed from 1) G17 S156 Y169 K173
Enzyme Commision number 1.1.1.275: (+)-trans-carveol dehydrogenase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0016491 oxidoreductase activity
GO:0016616 oxidoreductase activity, acting on the CH-OH group of donors, NAD or NADP as acceptor
GO:0033702 (+)-trans-carveol dehydrogenase activity

View graph for
Molecular Function
External links
PDB RCSB:3t7c, PDBe:3t7c, PDBj:3t7c
PDBsum3t7c
PubMed28120876
UniProtA0A0H2ZWY3

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