Structure of PDB 1bjp Chain D Binding Site BS01

Receptor Information
>1bjp Chain D (length=60) Species: 303 (Pseudomonas putida) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PIAQIHILEGRSDEQKETLIREVSEAISRSLDAPLTSVRVIITEMAKGHF
GIGGELASKV
Ligand information
Ligand IDOXP
InChIInChI=1S/C5H6O3/c1-2-3-4(6)5(7)8/h2-3H,1H3,(H,7,8)/b3-2-
InChIKeyIWARWSDDJHGZOW-IHWYPQMZSA-N
SMILES
SoftwareSMILES
CACTVS 3.341C\C=C/C(=O)C(O)=O
CACTVS 3.341CC=CC(=O)C(O)=O
ACDLabs 10.04O=C(\C=C/C)C(=O)O
OpenEye OEToolkits 1.5.0C\C=C/C(=O)C(=O)O
OpenEye OEToolkits 1.5.0CC=CC(=O)C(=O)O
FormulaC5 H6 O3
Name2-OXO-3-PENTENOIC ACID
ChEMBL
DrugBankDB02005
ZINC
PDB chain1bjp Chain D Residue 63 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1bjp Crystal structure of 4-oxalocrotonate tautomerase inactivated by 2-oxo-3-pentynoate at 2.4 A resolution: analysis and implications for the mechanism of inactivation and catalysis.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		P1 I2 S37
Binding residue
(residue number reindexed from 1)		P1 I2 S37
Annotation score2
Enzymatic activity
Catalytic site (original residue number in PDB) P1 R39 F50
Catalytic site (residue number reindexed from 1) P1 R39 F50
Enzyme Commision number 5.3.2.6: 2-hydroxymuconate tautomerase.
Gene Ontology
Molecular Function
GO:0016853 isomerase activity
Biological Process
GO:0009056 catabolic process
GO:0042184 xylene catabolic process
GO:0042203 toluene catabolic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:1bjp, PDBe:1bjp, PDBj:1bjp
PDBsum1bjp
PubMed9778344
UniProtQ01468|4OT1_PSEPU 2-hydroxymuconate tautomerase (Gene Name=xylH)

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