Structure of PDB 1k63 Chain A Binding Site BS01

Receptor Information
>1k63 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 IDBRP
InChIInChI=1S/C3H5BrO/c1-3(4)2-5/h5H,1-2H2
InChIKeyMDFFZNIQPLKQSG-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04Br/C(=C)CO
OpenEye OEToolkits 1.5.0C=C(CO)Br
CACTVS 3.341OCC(Br)=C
FormulaC3 H5 Br O
Name2-BROMO-2-PROPENE-1-OL
ChEMBL
DrugBankDB04320
ZINCZINC000002043455
PDB chain1k63 Chain A Residue 2001 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB1k63 Haloalkane dehalogenase LinB from Sphingomonas paucimobilis UT26: X-ray crystallographic studies of dehalogenation of brominated substrates
Resolution1.8 Å
Binding residue
(original residue number in PDB)		D108 F143 L248
Binding residue
(residue number reindexed from 1)		D107 F142 L247
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

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:1k63, PDBe:1k63, PDBj:1k63
PDBsum1k63
PubMed12939138
UniProtD4Z2G1|LINB_SPHIU Haloalkane dehalogenase (Gene Name=linB)

[Back to BioLiP]