Structure of PDB 4tvm Chain A Binding Site BS01

Receptor Information
>4tvm Chain A (length=380) Species: 83332 (Mycobacterium tuberculosis H37Rv) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TATLRYPGGEIDLQIVHATEGADGIALGPLLAKTGHTTFDVGFANTAAAK
SSITYIDGDAGILRYRGYPIDQLAEKSTFIEVCYLLIYGELPDTDQLAQF
TGRIQRHTMLHEDLKRFFDGFPRNAHPMPVLSSVVNALSAYYQDALDPMD
NGQVELSTIRLLAKLPTIAAYAYKKSVGQPFLYPDNSLTLVENFLRLTFG
FPAEPYQADPEVVRALDMLFILHADHEQNCSTSTVRLVGSSRANLFTSIS
GGINALWGPLHGGANQAVLEMLEGIRDSGDDVSENYDPRARIVKEQADKI
LGDDSLLGIAKELEEAVDFYTGLIYRALGFPTRMFTVLFALGRLPGWIAH
WREMHDEGDSKIGRPRQIYTGYTERDYVTI
Ligand information
Ligand IDOAA
InChIInChI=1S/C4H4O5/c5-2(4(8)9)1-3(6)7/h1H2,(H,6,7)(H,8,9)/p-1
InChIKeyKHPXUQMNIQBQEV-UHFFFAOYSA-M
SMILES
SoftwareSMILES
ACDLabs 10.04[O-]C(=O)CC(=O)C(=O)O
OpenEye OEToolkits 1.5.0C(C(=O)C(=O)O)C(=O)[O-]
CACTVS 3.341OC(=O)C(=O)CC([O-])=O
FormulaC4 H3 O5
NameOXALOACETATE ION
ChEMBL
DrugBankDB02637
ZINC
PDB chain4tvm Chain A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4tvm Structures of citrate synthase and malate dehydrogenase of Mycobacterium tuberculosis.
Resolution2.6 Å
Binding residue
(original residue number in PDB)		H232 N235 F387 R391
Binding residue
(residue number reindexed from 1)		H226 N229 F339 R343
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) S237 H267 R318 D366
Catalytic site (residue number reindexed from 1) S231 H261 R289 D318
Enzyme Commision number 2.3.3.16: citrate synthase (unknown stereospecificity).
Gene Ontology
Molecular Function
GO:0004108 citrate (Si)-synthase activity
GO:0016740 transferase activity
GO:0036440 citrate synthase activity
GO:0046912 acyltransferase activity, acyl groups converted into alkyl on transfer
Biological Process
GO:0006099 tricarboxylic acid cycle
Cellular Component
GO:0005737 cytoplasm
GO:0005829 cytosol
GO:0005886 plasma membrane

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4tvm, PDBe:4tvm, PDBj:4tvm
PDBsum4tvm
PubMed25524525
UniProtP9WPD5|CISY1_MYCTU Citrate synthase 1 (Gene Name=gltA2)

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