Structure of PDB 7quy Chain A Binding Site BS01

Receptor Information
>7quy Chain A (length=352) Species: 59405 (Thauera aromatica) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SNPHRWMMTSPGAPMVRAEFEIGELSADQVVVAVAGCGVCHTDLGYYYDS
VRTNHALPLALGHEISGRVVQAGANAAQWLGRAVIVPAVMPCGTCELCTS
GHGTICRDQVMPGNDIQGGFASHVVVPARGLCPVDEARLAAAGLQLADVS
VVADAVTTPYQAVLQAGVEPGDVAVVIGVGGVGGYAVQIANAFGASVVAI
DVDPAKLEMMSKHGAALTLNAREISGRDLKKAIEAHAKANGLRLTRWKIF
ECSGTGAGQTSAYGLLTHGATLAVVGFTMDKVEVRLSNLMAFHARALGNW
GCLPEYYPAALDLVLDKKIDLASFIERHPLDQIGEVFAAAHAHKLTRRAI
LT
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 chain7quy Chain A Residue 401 [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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PDB7quy Advanced Insights into Catalytic and Structural Features of the Zinc-Dependent Alcohol Dehydrogenase from Thauera aromatica.
Resolution2.6 Å
Binding residue
(original residue number in PDB)		D156 T160 G180 G182 G183 V184 D203 S255 T257 V277 G278 F279 N301 G303
Binding residue
(residue number reindexed from 1)		D154 T158 G178 G180 G181 V182 D201 S253 T255 V275 G276 F277 N299 G301
Annotation score4
Enzymatic activity
Enzyme Commision number 1.1.1.368: 6-hydroxycyclohex-1-ene-1-carbonyl-CoA dehydrogenase.
Gene Ontology
Molecular Function
GO:0008270 zinc ion binding
GO:0016491 oxidoreductase activity
GO:0046872 metal ion binding
Biological Process
GO:1901788 benzoyl-CoA catabolic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:7quy, PDBe:7quy, PDBj:7quy
PDBsum7quy
PubMed35557486
UniProtO87871|HAD_THAAR 6-hydroxycyclohex-1-ene-1-carbonyl-CoA dehydrogenase (Gene Name=had)

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