Structure of PDB 1nvm Chain D Binding Site BS01

Receptor Information
>1nvm Chain D (length=308) Species: 79676 (Pseudomonas sp. CF600) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QKLKVAIIGSGNIGTDLMIKVLRNAKYLEMGAMVGIDAASDGLARAQRMG
VTTTYAGVEGLIKLPEFADIDFVFDATSASAHVQNEALLRQAKPGIRLID
LTPAAIGPYCVPVVNLEEHLGKLNVNMVTCGGQATIPMVAAVSRVAKVHY
AEIVASISSKSAGPGTRANIDEFTETTSKAIEVIGGAAKGKAIIIMNPAE
PPLIMRDTVYVLSAAADQAAVAASVAEMVQAVQAYVPGYRLKQQVQFDVI
PESAPLNIPGLGRFSGLKTSVFLEVEGAAHYLPAYAGNLDIMTSAALATA
ERMAQSML
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 chain1nvm Chain D Residue 3502 [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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PDB1nvm Crystal structure of a bifunctional aldolase-dehydrogenase: Sequestering a reactive and volatile intermediate
Resolution1.7 Å
Binding residue
(original residue number in PDB)		G11 S12 G13 N14 I15 I38 A78 T79 L103 T104 C132 G165 P166 G167 T168 N171 N290 L291 M294
Binding residue
(residue number reindexed from 1)		G9 S10 G11 N12 I13 I36 A76 T77 L101 T102 C130 G163 P164 G165 T166 N169 N288 L289 M292
Annotation score4
Enzymatic activity
Enzyme Commision number 1.2.1.10: acetaldehyde dehydrogenase (acetylating).
Gene Ontology
Molecular Function
GO:0005515 protein binding
GO:0008774 acetaldehyde dehydrogenase (acetylating) activity
GO:0016491 oxidoreductase activity
GO:0016620 oxidoreductase activity, acting on the aldehyde or oxo group of donors, NAD or NADP as acceptor
GO:0050661 NADP binding
GO:0051287 NAD binding
Biological Process
GO:0009056 catabolic process
GO:0019336 phenol-containing compound catabolic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:1nvm, PDBe:1nvm, PDBj:1nvm
PDBsum1nvm
PubMed12764229
UniProtQ52060|ACDH_PSEUF Acetaldehyde dehydrogenase (Gene Name=dmpF)

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