Structure of PDB 4cts Chain B Binding Site BS01

Receptor Information
>4cts Chain B (length=437) Species: 9823 (Sus scrofa) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ASSTNLKDILADLIPKEQARIKTFRQQHGNTVVGQITVDMMYGGMRGMKG
LVYETSVLDPDEGIRFRGYSIPECQKMLPKAKGGEEPLPEGLFWLLVTGQ
IPTEEQVSWLSKEWAKRAALPSHVVTMLDNFPTNLHPMSQLSAAITALNS
ESNFARAYAEGIHRTKYWELIYEDCMDLIAKLPCVAAKIYRNLYREGSSI
GAIDSKLDWSHNFTNMLGYTDAQFTELMRLYLTIHSDHEGGNVSAHTSHL
VGSALSDPYLSFAAAMNGLAGPLHGLANQEVLVWLTQLQKEVGKDVSDEK
LRDYIWNTLNSGRVVPGYGHAVLRKTDPRYTCQREFALKHLPHDPMFKLV
AQLYKIVPNVLLEQGKAKNPWPNVDAHSGVLLQYYGMTEMNYYTVLFGVS
RALGVLAQLIWSRALGFPLERPKSMSTDGLIKLVDSK
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 chain4cts Chain B Residue 438 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4cts Crystal structure analysis and molecular model of a complex of citrate synthase with oxaloacetate and S-acetonyl-coenzyme A
Resolution2.9 Å
Binding residue
(original residue number in PDB)		H238 N242 H274 H320 R329 R401
Binding residue
(residue number reindexed from 1)		H238 N242 H274 H320 R329 R401
Annotation score5
Binding affinityPDBbind-CN: -logKd/Ki=5.00,Kd<10uM
Enzymatic activity
Catalytic site (original residue number in PDB) S244 H274 H320 R329 D375
Catalytic site (residue number reindexed from 1) S244 H274 H320 R329 D375
Enzyme Commision number 2.3.3.1: citrate (Si)-synthase.
Gene Ontology
Molecular Function
GO:0004108 citrate (Si)-synthase activity
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
Biological Process
GO:0005975 carbohydrate metabolic process
GO:0006099 tricarboxylic acid cycle
GO:0006101 citrate metabolic process
Cellular Component
GO:0005739 mitochondrion
GO:0005759 mitochondrial matrix

View graph for
Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:4cts, PDBe:4cts, PDBj:4cts
PDBsum4cts
PubMed6716477
UniProtP00889|CISY_PIG Citrate synthase, mitochondrial (Gene Name=CS)

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