Structure of PDB 6csc Chain A Binding Site BS01

Receptor Information
>6csc Chain A (length=437) Species: 9031 (Gallus gallus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ASSTNLKDVLASLIPKEQARIKTFRQQHGNTAVGQITVDMSYGGMRGMKG
LIYETSVLDPDEGIRFRGFSIPECQKLLPKAGGGEEPLPEGLFWLLVTGQ
IPTPEQVSWVSKEWAKRAALPSHVVTMLDNFPTNLHPMSQLSAAITALNS
ESNFARAYAEGINRTKYWEFVYEDAMDLIAKLPCVAAKIYRNLYRAGSSI
GAIDSKLDWSHNFTNMLGYTDPQFTELMRLYLTIHSDHEGGNVSAHTSHL
VGSALSDPYLSFAAAMNGLAGPLHGLANQEVLLWLSQLQKDLGADASDEK
LRDYIWNTLNSGRVVPGYGHAVLRKTDPRYTCQREFALKHLPSDPMFKLV
AQLYKIVPNVLLEQGKAKNPWPNVDAHSGVLLQYYGMTEMNYYTVLFGVS
RALGVLAQLIWSRALGFPLERPKSMSTAGLEKLSAGG
Ligand information
Ligand IDCOF
InChIInChI=1S/C24H37F3N7O17P3S/c1-23(2,18(38)21(39)30-4-3-14(36)29-5-6-55-8-13(35)24(25,26)27)9-48-54(45,46)51-53(43,44)47-7-12-17(50-52(40,41)42)16(37)22(49-12)34-11-33-15-19(28)31-10-32-20(15)34/h10-12,16-18,22,37-38H,3-9H2,1-2H3,(H,29,36)(H,30,39)(H,43,44)(H,45,46)(H2,28,31,32)(H2,40,41,42)/t12-,16-,17-,18+,22-/m1/s1
InChIKeyXDIQTPZOIIYCTR-GRFIIANRSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(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)C(F)(F)F)O
CACTVS 3.341CC(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)C(F)(F)F
CACTVS 3.341CC(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)C(F)(F)F
ACDLabs 10.04FC(F)(F)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
OpenEye OEToolkits 1.5.0CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCSCC(=O)C(F)(F)F)O
FormulaC24 H37 F3 N7 O17 P3 S
NameTRIFLUOROACETONYL COENZYME A
ChEMBL
DrugBankDB01969
ZINCZINC000195757942
PDB chain6csc 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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PDB6csc Crystallographic Refinement and Atomic Models of Two Different Forms of Citrate Synthase at 2.7 And 1.7 A Resolution
Resolution2.25 Å
Binding residue
(original residue number in PDB)		R46 L273 H274 A277 V314 V315 G317 Y318 G319 H320 A321 K366 A367 K368 N373
Binding residue
(residue number reindexed from 1)		R46 L273 H274 A277 V314 V315 G317 Y318 G319 H320 A321 K366 A367 K368 N373
Annotation score3
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:0046912 acyltransferase activity, acyl groups converted into alkyl on transfer
Biological Process
GO:0006099 tricarboxylic acid cycle
GO:0006101 citrate metabolic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:6csc, PDBe:6csc, PDBj:6csc
PDBsum6csc
PubMed
UniProtP23007|CISY_CHICK Citrate synthase, mitochondrial (Gene Name=CS)

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