Structure of PDB 1uk9 Chain A Binding Site BS01

Receptor Information
>1uk9 Chain A (length=271) Species: 294 (Pseudomonas fluorescens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NLEIGKSILAAGVLTNYHDVGEGQPVILIHGSGPGVSAYANWRLTIPALS
KFYRVIAPDMVGFGFTDRPENYNYSKDSWVDHIIGIMDALEIEKAHIVGN
AFGGGLAIATALRYSERVDRMVLMGAAGTRFDVTEGLNAVWGYTPSIENM
RNLLDIFAYDRSLVTDELARLRYEASIQPGFQESFSSMFPEPRQRWIDAL
ASSDEDIKTLPNETLIIHGREDQVVPLSSSLRLGELIDRAQLHVFGRCGH
WTQIEQTDRFNRLVVEFFNEA
Ligand information
Ligand IDIVA
InChIInChI=1S/C5H10O2/c1-4(2)3-5(6)7/h4H,3H2,1-2H3,(H,6,7)
InChIKeyGWYFCOCPABKNJV-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0CC(C)CC(=O)O
CACTVS 3.370CC(C)CC(O)=O
ACDLabs 12.01O=C(O)CC(C)C
FormulaC5 H10 O2
NameISOVALERIC ACID
ChEMBLCHEMBL568737
DrugBankDB03750
ZINCZINC000000388188
PDB chain1uk9 Chain A Residue 1300 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1uk9 A Series of Crystal Structures of a meta-Cleavage Product Hydrolase from Pseudomonas fluorescens IP01 (CumD) Complexed with Various Cleavage Products
Resolution1.8 Å
Binding residue
(original residue number in PDB)		S34 A103 F104 W143 H252
Binding residue
(residue number reindexed from 1)		S32 A101 F102 W141 H250
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) S34 G35 G37 N102 A103 F104 G127 V142 R174 F187 D224 H252 W253
Catalytic site (residue number reindexed from 1) S32 G33 G35 N100 A101 F102 G125 V140 R172 F185 D222 H250 W251
Enzyme Commision number 3.7.1.9: 2-hydroxymuconate-6-semialdehyde hydrolase.
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0016787 hydrolase activity

View graph for
Molecular Function
External links
PDB RCSB:1uk9, PDBe:1uk9, PDBj:1uk9
PDBsum1uk9
PubMed15784976
UniProtP96965

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