Structure of PDB 3h81 Chain A Binding Site BS01

Receptor Information
>3h81 Chain A (length=256) Species: 1773 (Mycobacterium tuberculosis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TYETILVERDQRVGIITLNRPQALNALNSQVMNEVTSAATELDDDPDIGA
IIITGSAKAFAAGADIKEMADLTFADAFTADFFATWGKLAAVRTPTIAAV
AGYALGGGCELAMMCDVLIAADTAKFGQPEIKLGVLPGMGGSQRLTRAIG
KAKAMDLILTGRTMDAAEAERSGLVSRVVPADDLLTEARATATTISQMSA
SAARMAKEAVNRAFESSLSEGLLYERRLFHSAFATEDQSEGMAAFIEKRA
PQFTHR
Ligand information
Ligand IDCA
InChIInChI=1S/Ca/q+2
InChIKeyBHPQYMZQTOCNFJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341[Ca++]
ACDLabs 10.04
OpenEye OEToolkits 1.5.0		[Ca+2]
FormulaCa
NameCALCIUM ION
ChEMBL
DrugBankDB14577
ZINC
PDB chain3h81 Chain A Residue 279 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3h81 Increasing the structural coverage of tuberculosis drug targets.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		F255 Q260
Binding residue
(residue number reindexed from 1)		F233 Q238
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) A86 M91 T101 F105 G129 E132 P151 E152 V157 P159 G160 L245 F255
Catalytic site (residue number reindexed from 1) A64 M69 T79 F83 G107 E110 P129 E130 V135 P137 G138 L223 F233
Enzyme Commision number 4.2.1.17: enoyl-CoA hydratase.
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0004300 enoyl-CoA hydratase activity
GO:0016829 lyase activity
GO:0016836 hydro-lyase activity
Biological Process
GO:0006631 fatty acid metabolic process
GO:0006635 fatty acid beta-oxidation
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:3h81, PDBe:3h81, PDBj:3h81
PDBsum3h81
PubMed25613812
UniProtP9WNN9|ECHA8_MYCTU Probable enoyl-CoA hydratase EchA8 (Gene Name=echA8)

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