Structure of PDB 1k6e Chain A Binding Site BS01

Receptor Information
>1k6e Chain A (length=295) Species: 13689 (Sphingomonas paucimobilis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SLGAKPFGEKKFIEIKGRRMAYIDEGTGDPILFQHGNPTSSYLWRNIMPH
CAGLGRLIACDLIGMGDSDKLDPSGPERYAYAEHRDYLDALWEALDLGDR
VVLVVHDWGSALGFDWARRHRERVQGIAYMEAIAMPIEWADFPEQDRDLF
QAFRSQAGEELVLQDNVFVEQVLPGLILRPLSEAEMAAYREPFLAAGEAR
RPTLSWPRQIPIAGTPADVVAIARDYAGWLSESPIPKLFINAEPGALTTG
RMRDFCRTWPNQTEITVAGAHFIQEDSPDEIGAAIAAFVRRLRPA
Ligand information
Ligand ID1BP
InChIInChI=1S/C3H7BrO/c1-3(5)2-4/h3,5H,2H2,1H3/t3-/m1/s1
InChIKeyWEGOLYBUWCMMMY-GSVOUGTGSA-N
SMILES
SoftwareSMILES
CACTVS 3.341C[C@@H](O)CBr
OpenEye OEToolkits 1.5.0CC(CBr)O
CACTVS 3.341C[CH](O)CBr
OpenEye OEToolkits 1.5.0C[C@H](CBr)O
ACDLabs 10.04BrCC(O)C
FormulaC3 H7 Br O
Name1-BROMOPROPANE-2-OL
ChEMBLCHEMBL446288
DrugBank
ZINCZINC000003861678
PDB chain1k6e Chain A Residue 2002 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1k6e Haloalkane dehalogenase LinB from Sphingomonas paucimobilis UT26: X-ray crystallographic studies of dehalogenation of brominated substrates.
Resolution1.85 Å
Binding residue
(original residue number in PDB)		F151 H272
Binding residue
(residue number reindexed from 1)		F150 H271
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) N38 D108 W109 E132 F143 G246 H272
Catalytic site (residue number reindexed from 1) N37 D107 W108 E131 F142 G245 H271
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
Biological Process
GO:0009636 response to toxic substance
Cellular Component
GO:0042597 periplasmic space

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:1k6e, PDBe:1k6e, PDBj:1k6e
PDBsum1k6e
PubMed12939138
UniProtD4Z2G1|LINB_SPHIU Haloalkane dehalogenase (Gene Name=linB)

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