Structure of PDB 1jxz Chain C Binding Site BS01

Receptor Information
>1jxz Chain C (length=264) Species: 72586 (Pseudomonas sp. CBS3) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MYEAIGHRVEDGVAEITIKLPRHRNALSVKAMQEVTDALNRAEEDDSVGA
VMITGAEDAFCAGFYLREIPLDKGVAGVRDHFRIAALWWQQMIHKIIRVK
RPVLAAINGVAAGGGLGISLASDMAICADSAKFVCAWHTIGIGNDTATSY
SLARIVGMRRAMELMLTNRTLYPEEAKDWGLVSRVYPKDEFREVAWKVAR
ELAAAPTHLQVMAKERFHAGWMQPVEECTEFEIQNVIASVTHPHFMPCLT
RFLDGPQVELPAGV
Ligand information
Ligand IDCA
InChIInChI=1S/Ca/q+2
InChIKeyBHPQYMZQTOCNFJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341[Ca++]
ACDLabs 10.04
OpenEye OEToolkits 1.5.0		[Ca+2]
FormulaCa
NameCALCIUM ION
ChEMBL
DrugBankDB14577
ZINC
PDB chain1jxz Chain C Residue 270 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1jxz Histidine 90 Function in 4-chlorobenzoyl-coenzyme A Dehalogenase Catalysis
Resolution1.9 Å
Binding residue
(original residue number in PDB)		G49 L202 A203 A205 T207 Q210
Binding residue
(residue number reindexed from 1)		G49 L202 A203 A205 T207 Q210
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) C61 F64 I69 A86 Q90 G113 G114 G117 A136 W137 I142 N144 D145 E230
Catalytic site (residue number reindexed from 1) C61 F64 I69 A86 Q90 G113 G114 G117 A136 W137 I142 N144 D145 E230
Enzyme Commision number 3.8.1.7: 4-chlorobenzoyl-CoA dehalogenase.
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0016787 hydrolase activity
GO:0018787 4-chlorobenzoyl-CoA dehalogenase activity
Biological Process
GO:0015936 coenzyme A metabolic process

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Molecular Function
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Biological Process
External links
PDB RCSB:1jxz, PDBe:1jxz, PDBj:1jxz
PDBsum1jxz
PubMed11695894
UniProtA5JTM5|CBADH_PSEUC 4-chlorobenzoyl coenzyme A dehalogenase

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