Structure of PDB 4k2a Chain B Binding Site BS01

Receptor Information
>4k2a Chain B (length=291) Species: 29448 (Bradyrhizobium elkanii) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DISLHHRAVLGSTMAYRETGRSDAPHVLFLHGNPTSSYIWRNIMPLVAPV
GHCIAPDLIGYGQSGKPDISYRFFDQADYLDALIDELGIASAYLVAQDWG
TALAFHLAARRPQLVRGLAFMEFIRPMRDWSDFHQHDAARETFRKFRTPG
VGEAMILDNNAFVERVLPGSILRTLSEEEMAAYRAPFATRESRMPTLMLP
RELPIAGEPADVTQALTAAHAALAASTYPKLLFVGSPGALVSPAFAAEFA
KTLKHCAVIQLGAGGHYLQEDHPEAIGRSVAGWIAGIEAAS
Ligand information
Ligand IDCL
InChIInChI=1S/ClH/h1H/p-1
InChIKeyVEXZGXHMUGYJMC-UHFFFAOYSA-M
SMILES
SoftwareSMILES
ACDLabs 10.04
CACTVS 3.341
OpenEye OEToolkits 1.5.0		[Cl-]
FormulaCl
NameCHLORIDE ION
ChEMBL
DrugBankDB14547
ZINC
PDB chain4k2a Chain B Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4k2a Structural and functional analysis of a novel haloalkane dehalogenase with two halide-binding sites.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		W104 F167 P205
Binding residue
(residue number reindexed from 1)		W99 F162 P200
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) N38 S41 Q102 D103 W104 E127 F138 G243 H271
Catalytic site (residue number reindexed from 1) N33 S36 Q97 D98 W99 E122 F133 G238 H266
Enzyme Commision number 3.8.1.5: haloalkane dehalogenase.
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0016787 hydrolase activity
GO:0018786 haloalkane dehalogenase activity

View graph for
Molecular Function
External links
PDB RCSB:4k2a, PDBe:4k2a, PDBj:4k2a
PDBsum4k2a
PubMed25004965
UniProtE2RV62

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