Structure of PDB 1g42 Chain A Binding Site BS04

Receptor Information
>1g42 Chain A (length=294) Species: 13689 (Sphingomonas paucimobilis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LGAKPFGEKKFIEIKGRRMAYIDEGTGDPILFQHGNPTSSYLWRNIMPHC
AGLGRLIACDLIGMGDSDKLDPSGPERYAYAEHRDYLDALWEALDLGDRV
VLVVHDWGSALGFDWARRHRERVQGIAYMEAIAMPIEWADFPEQDRDLFQ
AFRSQAGEELVLQDNVFVEQVLPGLILRPLSEAEMAAYREPFLAAGEARR
PTLSWPRQIPIAGTPADVVAIARDYAGWLSESPIPKLFINAEPGALTTGR
MRDFCRTWPNQTEITVAGAHFIQEDSPDEIGAAIAAFVRRLRPA
Ligand information
Ligand IDCP2
InChIInChI=1S/C3H6Cl2/c1-3(5)2-4/h3H,2H2,1H3/t3-/m0/s1
InChIKeyKNKRKFALVUDBJE-VKHMYHEASA-N
SMILES
SoftwareSMILES
ACDLabs 10.04ClCC(Cl)C
CACTVS 3.341C[C@H](Cl)CCl
OpenEye OEToolkits 1.5.0C[C@@H](CCl)Cl
OpenEye OEToolkits 1.5.0CC(CCl)Cl
CACTVS 3.341C[CH](Cl)CCl
FormulaC3 H6 Cl2
Name1,2-DICHLORO-PROPANE
ChEMBL
DrugBank
ZINCZINC000001591799
PDB chain1g42 Chain A Residue 702 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1g42 Exploring the structure and activity of haloalkane dehalogenase from Sphingomonas paucimobilis UT26: evidence for product- and water-mediated inhibition.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		F169 L248 H272
Binding residue
(residue number reindexed from 1)		F167 L246 H270
Annotation score1
Binding affinityMOAD: Ki=0.97mM
Enzymatic activity
Catalytic site (original residue number in PDB) N38 D108 W109 E132 F143 G246 H272
Catalytic site (residue number reindexed from 1) N36 D106 W107 E130 F141 G244 H270
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:1g42, PDBe:1g42, PDBj:1g42
PDBsum1g42
PubMed11939779
UniProtD4Z2G1|LINB_SPHIU Haloalkane dehalogenase (Gene Name=linB)

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