Structure of PDB 7xwi Chain D Binding Site BS01
Receptor Information
>7xwi Chain D (length=223) Species:
4929
(Meyerozyma guilliermondii) [
Search protein sequence
] [
Download receptor structure
] [
Download structure with residue number starting from 1
] [
View receptor structure
]
EQTYFISGANRGIGFSVVQRLAAKSGVKVIATARDPASATALNELAKENP
QVKVVQLDISDEESIKKIAKNVSQYTDSIDVFVSNAAIAKSFGPLLNTPR
EQWIEHFFTNVLGPIRLFQELYPLIKKGTQKKVFFISSNAGSLNLDFGLD
FSAYGQSKAALNYSTKELARQLKPENFIVAAVHPGVVTTKITPEESAAAL
CKLFESLNTTGKYLSYDGTELPW
Ligand information
Ligand ID
NDP
InChI
InChI=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
InChIKey
ACFIXJIJDZMPPO-NNYOXOHSSA-N
SMILES
Software
SMILES
OpenEye OEToolkits 1.5.0
c1nc(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 3.341
NC(=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 3.341
NC(=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 1.5.0
c1nc(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
Formula
C21 H30 N7 O17 P3
Name
NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
ChEMBL
CHEMBL407009
DrugBank
DB02338
ZINC
ZINC000008215411
PDB chain
7xwi Chain D Residue 301 [
Download ligand structure
] [
Download structure with residue number starting from 1
] [
View ligand structure
]
Receptor-Ligand Complex Structure
Global view
Local view
Structure summary
[
Spin on
] [
Spin off
] [
Reset
]
[
High quality
] [
Low quality
]
[
White background
] [
Black background
]
[
Spin on
] [
Spin off
] [
Reset
]
[
High quality
] [
Low quality
]
[
White background
] [
Black background
]
PDB
7xwi
Structure-based rational design of a short-chain dehydrogenase/reductase for improving activity toward mycotoxin patulin
Resolution
2.22 Å
Binding residue
(original residue number in PDB)
G9 N11 R12 R35 D59 I60 N86 A87 A88 I137 S138 S139 Y155 K159 H184 P185 G186 V187 V188
Binding residue
(residue number reindexed from 1)
G8 N10 R11 R34 D58 I59 N85 A86 A87 I136 S137 S138 Y154 K158 H183 P184 G185 V186 V187
Annotation score
3
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:7xwi
,
PDBe:7xwi
,
PDBj:7xwi
PDBsum
7xwi
PubMed
36176222
UniProt
A0A888VSF1
[
Back to BioLiP
]