Structure of PDB 1ps0 Chain A Binding Site BS02

Receptor Information
>1ps0 Chain A (length=360) Species: 4932 (Saccharomyces cerevisiae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MSYPEKFEGIAIQSHEDWKNPKKTKYDPKPFYDHDIDIKIEACGVCGSDI
HCAAGHWGNMKMPLVVGHEIVGKVVKLGPKSNSGLKVGQRVGVGAQVFSC
LECDRCKNDNEPYCTKFVTTYSQPYEDGYVSQGGYANYVRVHEHFVVPIP
ENIPSHLAAPLLCGGLTVYSPLVRNGCGPGKKVGIVGLGGIGSMGTLISK
AMGAETYVISRSSRKREDAMKMGADHYIATLEEGDWGEKYFDTFDLIVVC
ASSLTDIDFNIMPKAMKVGGRIVSISIPEQHEMLSLKPYGLKAVSISYSA
LGSIKELNQLLKLVSEKDIKIWVETLPVGEAGVHEAFERMEKGDVRYRFT
LVGYDKEFSD
Ligand information
Ligand IDNAP
InChIInChI=1S/C21H28N7O17P3/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/h1-4,7-8,10-11,13-16,20-21,29-31H,5-6H2,(H7-,22,23,24,25,32,33,34,35,36,37,38,39)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
InChIKeyXJLXINKUBYWONI-NNYOXOHSSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc(c[n+](c1)C2C(C(C(O2)COP(=O)([O-])OP(=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5N)OP(=O)(O)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[P](O)(O)=O)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O
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[P](O)(O)=O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]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)OP(=O)(O)O)O)O)O)C(=O)N
FormulaC21 H28 N7 O17 P3
NameNADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE;
2'-MONOPHOSPHOADENOSINE 5'-DIPHOSPHORIBOSE
ChEMBLCHEMBL295069
DrugBankDB03461
ZINC
PDB chain1ps0 Chain A Residue 4292 [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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PDB1ps0 Apo and Holo Structures of an NADP(H)-dependent Cinnamyl Alcohol Dehydrogenase from Saccharomyces cerevisiae
Resolution3.01 Å
Binding residue
(original residue number in PDB)		G47 S48 H51 W57 C163 T167 G189 G190 I191 S210 R211 K215 A251 S252 S253 D256 I257 I275 I277 Y298 A300 L301
Binding residue
(residue number reindexed from 1)		G47 S48 H51 W57 C163 T167 G189 G190 I191 S210 R211 K215 A251 S252 S253 D256 I257 I275 I277 Y298 A300 L301
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) C46 G47 S48 H68 E69 C100 C103 C106 C114 V118 L162
Catalytic site (residue number reindexed from 1) C46 G47 S48 H68 E69 C100 C103 C106 C114 V118 L162
Enzyme Commision number 1.1.1.2: alcohol dehydrogenase (NADP(+)).
1.6.-.-
Gene Ontology
Molecular Function
GO:0008106 alcohol dehydrogenase (NADP+) 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:0033833 hydroxymethylfurfural reductase (NADH) activity
GO:0033845 hydroxymethylfurfural reductase (NADPH) activity
GO:0045551 cinnamyl-alcohol dehydrogenase activity
GO:0046872 metal ion binding
GO:0052675 3-methylbutanal reductase (NADPH) activity
Biological Process
GO:0006066 alcohol metabolic process
GO:0006081 cellular aldehyde metabolic process
GO:0033859 furaldehyde metabolic process
Cellular Component
GO:0005575 cellular_component
GO:0005634 nucleus
GO:0005737 cytoplasm

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:1ps0, PDBe:1ps0, PDBj:1ps0
PDBsum1ps0
PubMed15289102
UniProtQ04894|ADH6_YEAST NADP-dependent alcohol dehydrogenase 6 (Gene Name=ADH6)

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