Structure of PDB 5cts Chain A Binding Site BS02

Receptor Information
>5cts Chain A (length=429) Species: 9031 (Gallus gallus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ASSTNLKDVLAALIPKEQARIKTFRQQHGGTALGQITVDMSYGGMRGMKG
LVYETSVLDPDEGIRFRGFSIPECQKLLPKGGGGEPLPEGLFWLLVTGQI
PTGAQVSWLSKEWAKRAALPSHVVTMLDNFPTNLHPMSQLSAAITALNSE
SNFARAYAEGILRTKYWEMVYESAMDLIAKLPCVAAKIYRNLYRAGSSIG
AIDSKLDWSHNFTNMLGYTDAQFTELMRLYLTIHSDHEGGNVSAHTSHLV
GSALSDPYLSFAAAMNGLAGPLHGLANQEVLGWLAQLQKAAGADASLRDY
IWNTLNSGRVVPGYGHAVLRKTDPRYTCQREFALKHLPGDPMFKLVAQLY
KIVPNVLLEQGAAANPWPNVDAHSGVLLQYYGMTEMNYYTVLFGVSRALG
VLAQLIWSRALGFPLERPKSMSTDGLIAL
Ligand information
Ligand IDCMC
InChIInChI=1S/C23H38N7O18P3S/c1-23(2,18(35)21(36)26-4-3-13(31)25-5-6-52-8-14(32)33)9-45-51(42,43)48-50(40,41)44-7-12-17(47-49(37,38)39)16(34)22(46-12)30-11-29-15-19(24)27-10-28-20(15)30/h10-12,16-18,22,34-35H,3-9H2,1-2H3,(H,25,31)(H,26,36)(H,32,33)(H,40,41)(H,42,43)(H2,24,27,28)(H2,37,38,39)/t12-,16-,17-,18+,22-/m1/s1
InChIKeyOBUOSIHPWVNVJN-GRFIIANRSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C(O)CSCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O
CACTVS 3.370CC(C)(CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[CH](O)C(=O)NCCC(=O)NCCSCC(O)=O
OpenEye OEToolkits 1.7.2CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCSCC(=O)O)O
OpenEye OEToolkits 1.7.2CC(C)(CO[P@](=O)(O)O[P@@](=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSCC(=O)O)O
CACTVS 3.370CC(C)(CO[P](O)(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[C@@H](O)C(=O)NCCC(=O)NCCSCC(O)=O
FormulaC23 H38 N7 O18 P3 S
NameCARBOXYMETHYL COENZYME *A
ChEMBL
DrugBank
ZINCZINC000085534448
PDB chain5cts Chain A Residue 700 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5cts Proposed mechanism for the condensation reaction of citrate synthase: 1.9-A structure of the ternary complex with oxaloacetate and carboxymethyl coenzyme A.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		R46 L273 H274 G275 V314 V315 G317 Y318 G319 H320 A321 A366 A367 A368 N373 D375
Binding residue
(residue number reindexed from 1)		R46 L272 H273 G274 V310 V311 G313 Y314 G315 H316 A317 A362 A363 A364 N369 D371
Annotation score3
Enzymatic activity
Catalytic site (original residue number in PDB) S244 H274 H320 R329 D375
Catalytic site (residue number reindexed from 1) S243 H273 H316 R325 D371
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:5cts, PDBe:5cts, PDBj:5cts
PDBsum5cts
PubMed2337600
UniProtP23007|CISY_CHICK Citrate synthase, mitochondrial (Gene Name=CS)

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