Structure of PDB 4jn6 Chain A Binding Site BS01

Receptor Information
>4jn6 Chain A (length=338) Species: 1773 (Mycobacterium tuberculosis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MWDVRITDTSLRDGSHHKRHQFTKDEVGAIVAALDAAGVPVIEVTHGDGL
GGSSFNYGFSKTPEQELIKLAAATAKEARIAFLMLPGVGTKDDIKEARDN
GGSICRIATHCTEADVSIQHFGLARELGLETVGFLMMAHTIAPEKLAAQA
RIMADAGCQCVYVVDSAGALVLDGVADRVSALVAELGEDAQVGFHGHENL
GLGVANSVAAVRAGAKQIDGSCRRFGAGAGNAPVEALIGVFDKIGVKTGI
DFFDIADAAEDVVRPAMPAECLLDRNALIMGYSGVYSSFLKHAVRQAERY
GVPASALLHRAGQRKLIGGQEDQLIDIALEIKRELDSG
Ligand information
Ligand IDOXL
InChIInChI=1S/C2H2O4/c3-1(4)2(5)6/h(H,3,4)(H,5,6)/p-2
InChIKeyMUBZPKHOEPUJKR-UHFFFAOYSA-L
SMILES
SoftwareSMILES
ACDLabs 10.04
CACTVS 3.341		[O-]C(=O)C([O-])=O
OpenEye OEToolkits 1.5.0C(=O)(C(=O)[O-])[O-]
FormulaC2 O4
NameOXALATE ION
ChEMBL
DrugBank
ZINC
PDB chain4jn6 Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4jn6 Characterization of an Aldolase-Dehydrogenase Complex from the Cholesterol Degradation Pathway of Mycobacterium tuberculosis.
Resolution1.93 Å
Binding residue
(original residue number in PDB)		R15 F137 M139 V167 S169 Y289
Binding residue
(residue number reindexed from 1)		R12 F134 M136 V164 S166 Y286
Annotation score2
Enzymatic activity
Catalytic site (original residue number in PDB) D16 H19 H198 H200 Y289
Catalytic site (residue number reindexed from 1) D13 H16 H195 H197 Y286
Enzyme Commision number 4.1.3.39: 4-hydroxy-2-oxovalerate aldolase.
4.1.3.43: 4-hydroxy-2-oxohexanoate aldolase.
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0003852 2-isopropylmalate synthase activity
GO:0008701 4-hydroxy-2-oxovalerate aldolase activity
GO:0016829 lyase activity
GO:0016833 oxo-acid-lyase activity
GO:0030145 manganese ion binding
GO:0046872 metal ion binding
Biological Process
GO:0009056 catabolic process
GO:0009098 L-leucine biosynthetic process
Cellular Component
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:4jn6, PDBe:4jn6, PDBj:4jn6
PDBsum4jn6
PubMed23614353
UniProtP9WMK5|HOA_MYCTU 4-hydroxy-2-oxohexanoate aldolase (Gene Name=hsaF)

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