Structure of PDB 1iup Chain A Binding Site BS01

Receptor Information
>1iup 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 IDALQ
InChIInChI=1S/C4H8O2/c1-3(2)4(5)6/h3H,1-2H3,(H,5,6)
InChIKeyKQNPFQTWMSNSAP-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370CC(C)C(O)=O
OpenEye OEToolkits 1.7.0CC(C)C(=O)O
ACDLabs 12.01O=C(O)C(C)C
FormulaC4 H8 O2
Name2-METHYL-PROPIONIC ACID
ChEMBLCHEMBL108778
DrugBankDB02531
ZINCZINC000000901420
PDB chain1iup Chain A Residue 1302 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1iup Crystal structures of a meta-cleavage product hydrolase from Pseudomonas fluorescens IP01 (CumD) complexed with cleavage products
Resolution1.6 Å
Binding residue
(original residue number in PDB)		Y76 W81 M190 W198
Binding residue
(residue number reindexed from 1)		Y74 W79 M188 W196
Annotation score1
Binding affinityMOAD: Ki=2.9mM
PDBbind-CN: -logKd/Ki=2.54,Ki=2.9mM
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:1iup, PDBe:1iup, PDBj:1iup
PDBsum1iup
PubMed12192074
UniProtP96965

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