Structure of PDB 7xwj Chain D Binding Site BS01

Receptor Information
>7xwj Chain D (length=222) Species: 4929 (Meyerozyma guilliermondii) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QTYFISGANRGIGFSVVQRLAAKSGVKVIATARDPASATALNELAKENPQ
VKVVQLDISDEESIKKIAKNVSQYTDSIDVFVSNAAIAKSFGPLLNTPRE
QWIEHFFTNVLGPIRLFQELYPLIKKGTQKKVFFISSNAGSLNLDFGLDF
SAFGQSKAALNYSTKELARQLKPENFIVAAVHPGVVETKITPEESAAALC
KLFESLNTTGKYLSYDGTELPW
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 chain7xwj Chain D 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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PDB7xwj 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 H184 P185 G186 V187 V188
Binding residue
(residue number reindexed from 1)		G7 N9 R10 G11 I12 R33 D57 I58 S59 N84 A85 A86 I135 S136 S137 K157 H182 P183 G184 V185 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:7xwj, PDBe:7xwj, PDBj:7xwj
PDBsum7xwj
PubMed36176222
UniProtA0A888VSF1

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