Structure of PDB 7pcs Chain B Binding Site BS01

Receptor Information
>7pcs Chain B (length=247) Species: 59405 (Thauera aromatica) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GIQNRVALITGSASGMGKQTALRFAEQGAAVVINDIDAEKVRATVDEFSA
RGHRVLGAVADIGNKAAVDGMVKQTIDAFGRIDILVNNAGMERAGALRKL
SEADWDVTINVNLKGTFLCTQAVHGHMVENKHGRIVNIASRAWLGGAGQT
PYSSAKAGVVGMTRALAIELGRAGITVNCVAPGLIHTPMWDELPEKDQQF
LLSRQPTGKLGEPDDIANTLLFLADDDSGFVTGQVLYVCGGRSLFAG
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 chain7pcs Chain B Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7pcs Inactive pseudoenzyme subunits in heterotetrameric BbsCD, a novel short-chain alcohol dehydrogenase involved in anaerobic toluene degradation.
Resolution2.25 Å
Binding residue
(original residue number in PDB)		G12 M17 D36 I37 I63 N89 G91 I139 S141 Y153 K157 I186
Binding residue
(residue number reindexed from 1)		G11 M16 D35 I36 I62 N88 G90 I138 S140 Y152 K156 I185
Annotation score4
Enzymatic activity
Enzyme Commision number 1.1.1.429: (2S)-[(R)-hydroxy(phenyl)methyl]succinyl-CoA dehydrogenase.
Gene Ontology
Molecular Function
GO:0016491 oxidoreductase activity
GO:0016616 oxidoreductase activity, acting on the CH-OH group of donors, NAD or NADP as acceptor
Biological Process
GO:0042203 toluene catabolic process

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Molecular Function
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Biological Process
External links
PDB RCSB:7pcs, PDBe:7pcs, PDBj:7pcs
PDBsum7pcs
PubMed34601806
UniProtQ9KJF1|BBSD_THAAR (2S)-[(R)-hydroxy(phenyl)methyl]succinyl-CoA dehydrogenase subunit BbsD (Gene Name=bbsD)

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