Structure of PDB 3csc Chain A Binding Site BS01

Receptor Information
>3csc 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 IDACO
InChIInChI=1S/C23H38N7O17P3S/c1-12(31)51-7-6-25-14(32)4-5-26-21(35)18(34)23(2,3)9-44-50(41,42)47-49(39,40)43-8-13-17(46-48(36,37)38)16(33)22(45-13)30-11-29-15-19(24)27-10-28-20(15)30/h10-11,13,16-18,22,33-34H,4-9H2,1-3H3,(H,25,32)(H,26,35)(H,39,40)(H,41,42)(H2,24,27,28)(H2,36,37,38)/t13-,16-,17-,18+,22-/m1/s1
InChIKeyZSLZBFCDCINBPY-ZSJPKINUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(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)O
CACTVS 3.341CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(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
ACDLabs 10.04O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O)C
CACTVS 3.341CC(=O)SCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O[P](O)(O)=O)n2cnc3c(N)ncnc23
OpenEye OEToolkits 1.5.0CC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)O
FormulaC23 H38 N7 O17 P3 S
NameACETYL COENZYME *A
ChEMBLCHEMBL1230809
DrugBank
ZINCZINC000008551095
PDB chain3csc Chain A Residue 700 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB3csc 1.9-A structures of ternary complexes of citrate synthase with D- and L-malate: mechanistic implications.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		R46 L273 H274 V314 V315 G317 Y318 G319 H320 A321 A366 A367 A368 N373 D375
Binding residue
(residue number reindexed from 1)		R46 L272 H273 V310 V311 G313 Y314 G315 H316 A317 A362 A363 A364 N369 D371
Annotation score4
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

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3csc, PDBe:3csc, PDBj:3csc
PDBsum3csc
PubMed2043640
UniProtP23007|CISY_CHICK Citrate synthase, mitochondrial (Gene Name=CS)

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