Structure of PDB 3h7r Chain A Binding Site BS02

Receptor Information
>3h7r Chain A (length=307) Species: 3702 (Arabidopsis thaliana) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IRFFELNTGAKLPCVGLGTYAMVATAIEQAIKIGYRHIDCASIYGNEKEI
GGVLKKLIGDGFVKREELFITSKLWSNDHLPEDVPKALEKTLQDLQIDYV
DLYLIHWPASLKKESLMPTPEMLTKPDITSTWKAMEALYDSGKARAIGVS
NFSSKKLTDLLNVARVTPAVNQVECHPVWQQQGLHELCKSKGVHLSGYSP
LGSQSKGEVRLKVLQNPIVTEVAEKLGKTTAQVALRWGLQTGHSVLPKSS
SGARLKENLDVFDWSIPEDLFTKFSNIPQEKFCRATEFAHETHGFYKTIE
ELWDGEI
Ligand information
Ligand IDACT
InChIInChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)/p-1
InChIKeyQTBSBXVTEAMEQO-UHFFFAOYSA-M
SMILES
SoftwareSMILES
ACDLabs 10.04[O-]C(=O)C
OpenEye OEToolkits 1.5.0CC(=O)[O-]
CACTVS 3.341CC([O-])=O
FormulaC2 H3 O2
NameACETATE ION
ChEMBL
DrugBankDB14511
ZINC
PDB chain3h7r Chain A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3h7r Characterization of two novel aldo-keto reductases from Arabidopsis: expression patterns, broad substrate specificity, and an open active-site structure suggest a role in toxicant metabolism following stress.
Resolution1.4 Å
Binding residue
(original residue number in PDB)		Y24 Y48 H110
Binding residue
(residue number reindexed from 1)		Y20 Y44 H106
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D43 Y48 K77 H110
Catalytic site (residue number reindexed from 1) D39 Y44 K73 H106
Enzyme Commision number 1.1.1.-
Gene Ontology
Molecular Function
GO:0004033 aldo-keto reductase (NADPH) activity
GO:0016229 steroid dehydrogenase activity
GO:0016491 oxidoreductase activity
GO:0070401 NADP+ binding
Biological Process
GO:0009409 response to cold
GO:0009414 response to water deprivation
GO:0009636 response to toxic substance
GO:0009651 response to salt stress
Cellular Component
GO:0005783 endoplasmic reticulum
GO:0005829 cytosol

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3h7r, PDBe:3h7r, PDBj:3h7r
PDBsum3h7r
PubMed19616008
UniProtO80944|AKRC8_ARATH Aldo-keto reductase family 4 member C8 (Gene Name=AKR4C8)

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