Structure of PDB 4jag Chain A Binding Site BS01

Receptor Information
>4jag Chain A (length=426) Species: 83333 (Escherichia coli K-12) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ADTKAKLTLDGDTAVELDVLKGTLGQDVIDIRTLGSKGVFTFDPGFTSTT
SCESKITFIDGDEGILLHRGFPIDQLATDSNYLEVCYILLNGEKPTQEQY
DEFKTTVTRHTMIHEQITRLFHAFRRDSHPMAVMCGITGALAAFYHDSLD
VNNPRHREIAAFRLLSKMPTMAAMCYKYSIGQPFVYPRNDLSYAGNFLNM
MFSTPCEPYEVNPILERAMDRILILHADHEQNASTSTVRTAGSSGANPFA
CIAAGIASLWGPAHGGANEAALKMLEEIGKKENIPEFVRRAKDKNDSFRL
MGFGHRVYKNYDPRATVMRETCHEVLKELGTKDDLLEVAMELENIALNDP
YFIEKKLYPNVDFYSGIILKAMGIPSSMFTVIFAMARTVGWIAHWSEMHS
DGMKIARPRQLYTGYEKRDFKSDIKR
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 chain4jag 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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PDB4jag Enzyme-substrate complexes of allosteric citrate synthase: Evidence for a novel intermediate in substrate binding.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		H229 N232 R306 R387
Binding residue
(residue number reindexed from 1)		H229 N232 R306 R387
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) D362
Catalytic site (residue number reindexed from 1) D362
Enzyme Commision number 2.3.3.16: citrate synthase (unknown stereospecificity).
Gene Ontology
Molecular Function
GO:0004108 citrate (Si)-synthase activity
GO:0005515 protein binding
GO:0016740 transferase activity
GO:0036440 citrate synthase activity
GO:0042802 identical protein binding
GO:0046912 acyltransferase activity, acyl groups converted into alkyl on transfer
GO:0070404 NADH binding
Biological Process
GO:0006099 tricarboxylic acid cycle
GO:0034214 protein hexamerization
Cellular Component
GO:0005737 cytoplasm
GO:0005829 cytosol

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4jag, PDBe:4jag, PDBj:4jag
PDBsum4jag
PubMed23954305
UniProtP0ABH7|CISY_ECOLI Citrate synthase (Gene Name=gltA)

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