Structure of PDB 4gkv Chain D Binding Site BS01

Receptor Information
>4gkv Chain D (length=336) Species: 83333 (Escherichia coli K-12) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MKAAVVTKDHHVDVTYKTLRSLKHGEALLKMECCGVCHTDLHVKNGDFGD
KTGVILGHEGIGVVAEVGPGVTSLKPGDRASVAWFYEGCGHCEYCNSGNE
TLCRSVKNAGYSVDGGMAEECIVVADYAVKVPDGLDSAAASSITCAGVTT
YKAVKLSKIRPGQWIAIYGLGGLGNLALQYAKNVFNAKVIAIDVNDEQLK
LATEMGADLAINSHTEDAAKIVQEKTGGAHAAVVTAVAKAAFNSAVDAVR
AGGRVVAVGLPPESMSLDIPRLVLDGIEVVGSLVGTRQDLTEAFQFAAEG
KVVPKVALRPLADINTIFTEMEEGKIRGRMVIDFRH
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 chain4gkv Chain D 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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PDB4gkv Structure of Escherichia coli AdhP (ethanol-inducible dehydrogenase) with bound NAD.
Resolution2.008 Å
Binding residue
(original residue number in PDB)		C37 H38 T39 H42 C145 T149 G169 G171 G172 L173 D193 Q198 T235 A236 V237 V258 G259 L260 L283 V284 R329
Binding residue
(residue number reindexed from 1)		C37 H38 T39 H42 C145 T149 G169 G171 G172 L173 D193 Q198 T235 A236 V237 V258 G259 L260 L283 V284 R329
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) C37 H38 T39 H42 H58 E59 C89 C92 C95 C103 K107 C145 T149 R329
Catalytic site (residue number reindexed from 1) C37 H38 T39 H42 H58 E59 C89 C92 C95 C103 K107 C145 T149 R329
Enzyme Commision number 1.1.1.1: alcohol dehydrogenase.
Gene Ontology
Molecular Function
GO:0004022 alcohol dehydrogenase (NAD+) activity
GO:0008270 zinc ion binding
GO:0016491 oxidoreductase activity
GO:0016616 oxidoreductase activity, acting on the CH-OH group of donors, NAD or NADP as acceptor
GO:0046872 metal ion binding
GO:0047639 alcohol oxidase activity
Biological Process
GO:0006974 DNA damage response
GO:0045471 response to ethanol
GO:0046187 acetaldehyde catabolic process

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Molecular Function
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Biological Process
External links
PDB RCSB:4gkv, PDBe:4gkv, PDBj:4gkv
PDBsum4gkv
PubMed23832197
UniProtP39451|ADHP_ECOLI Alcohol dehydrogenase, propanol-preferring (Gene Name=adhP)

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