Structure of PDB 2o2h Chain A Binding Site BS01

Receptor Information
>2o2h Chain A (length=294) Species: 83332 (Mycobacterium tuberculosis H37Rv) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
FGVEPYGQPKYLEIAGKRMAYIDEGKGDAIVFQHGNPTSSYLWRNIMPHL
EGLGRLVACDLIGMGASDKLSPSGPDRYSYGEQRDFLFALWDALDLGDHV
VLVLHDWGSALGFDWANQHRDRVQGIAFMEAIVTPMTWADWPPAVRGVFQ
GFRSPQGEPMALEHNIFVERVLPGAILRQLSDEEMNHYRRPFVNGGEDRR
PTLSWPRNLPIDGEPAEVVALVNEYRSWLEETDMPKLFINAEPGAIITGR
IRDYVRSWPNQTEITVPGVHFVQEDSPEEIGAAIAQFVRRLRSA
Ligand information
Ligand IDDCE
InChIInChI=1S/C2H4Cl2/c3-1-2-4/h1-2H2
InChIKeyWSLDOOZREJYCGB-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04
CACTVS 3.341		ClCCCl
OpenEye OEToolkits 1.5.0C(CCl)Cl
FormulaC2 H4 Cl2
Name1,2-DICHLOROETHANE;
ETHYLENE DICHLORIDE
ChEMBLCHEMBL16370
DrugBankDB03733
ZINCZINC000008220695
PDB chain2o2h Chain A Residue 303 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2o2h Crystal structure of haloalkane dehalogenase Rv2579 from Mycobacterium tuberculosis complexed with 1,2-dichloroethane
Resolution1.6 Å
Binding residue
(original residue number in PDB)		W144 I249 H273
Binding residue
(residue number reindexed from 1)		W141 I246 H270
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) N39 D109 W110 E133 W144 G247 H273
Catalytic site (residue number reindexed from 1) N36 D106 W107 E130 W141 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:0042206 halogenated hydrocarbon catabolic process
Cellular Component
GO:0005886 plasma membrane
GO:0009274 peptidoglycan-based cell wall

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:2o2h, PDBe:2o2h, PDBj:2o2h
PDBsum2o2h
PubMed
UniProtP9WMR9|DHAA_MYCTU Haloalkane dehalogenase 3 (Gene Name=dhaA)

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