Structure of PDB 7xwk Chain C Binding Site BS01

Receptor Information
>7xwk Chain C (length=224) Species: 4929 (Meyerozyma guilliermondii) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EQTYFISGANRGIGFSVVQRLAAKSGVKVIATARDPASATALNELAKENP
QVKVVQLDISDEESIKKIAKNVSQYTDSIDVFVSNAAIAKSFGPLLNTPR
EQWIEHFFTNVLGPIRLFQELYPLIKKGTQKKVFFISSNAGSLNLDFGLD
FSAFGQSKAALNYSTKELARQLKPENFIVAAVHPGVVPETKITPEESAAA
LCKLFESLNTTGKYLSYDGTELPW
Ligand information
Ligand IDNDP
InChIInChI=1S/C21H30N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1,3-4,7-8,10-11,13-16,20-21,29-31H,2,5-6H2,(H2,23,32)(H,36,37)(H,38,39)(H2,22,24,25)(H2,33,34,35)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
InChIKeyACFIXJIJDZMPPO-NNYOXOHSSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=CCC(=C5)C(=O)N)O)O)O)OP(=O)(O)O)N
CACTVS 3.341NC(=O)C1=CN(C=CC1)[CH]2O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O[P](O)(O)=O)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O
CACTVS 3.341NC(=O)C1=CN(C=CC1)[C@@H]2O[C@H](CO[P@@](O)(=O)O[P@](O)(=O)OC[C@H]3O[C@H]([C@H](O[P](O)(O)=O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)N5C=CCC(=C5)C(=O)N)O)O)O)OP(=O)(O)O)N
FormulaC21 H30 N7 O17 P3
NameNADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
ChEMBLCHEMBL407009
DrugBankDB02338
ZINCZINC000008215411
PDB chain7xwk Chain C Residue 301 [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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PDB7xwk Structure-based rational design of a short-chain dehydrogenase/reductase for improving activity toward mycotoxin patulin
Resolution2.12 Å
Binding residue
(original residue number in PDB)		G9 N11 R12 G13 I14 R35 D59 I60 S61 N86 A87 A88 I137 S138 S139 K159 P185 G186 V187
Binding residue
(residue number reindexed from 1)		G8 N10 R11 G12 I13 R34 D58 I59 S60 N85 A86 A87 I136 S137 S138 K158 P184 G185 V186
Annotation score3
Enzymatic activity
Enzyme Commision number 1.1.1.1: alcohol 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

View graph for
Molecular Function
External links
PDB RCSB:7xwk, PDBe:7xwk, PDBj:7xwk
PDBsum7xwk
PubMed36176222
UniProtA0A888VSF1

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