Structure of PDB 1al6 Chain A Binding Site BS02

Receptor Information
>1al6 Chain A (length=435) Species: 9031 (Gallus gallus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
STNLKDVLASLIPKEQARIKTFRQQHGNTAVGQITVDMSYGGMRGMKGLI
YETSVLDPDEGIRFRGFSIPECQKLLPKAGGGEEPLPEGLFWLLVTGQIP
TPEQVSWVSKEWAKRAALPSHVVTMLDNFPTNLHPMSQLSAAITALNSES
NFARAYAEGINRTKYWEFVYEDAMDLIAKLPCVAAKIYRNLYRAGSSIGA
IDSKLDWSHNFTNMLGYTDPQFTELMRLYLTIHSDHEGGNVSAHTSHLVG
SALSDPYLSFAAAMNGLAGPLHGLANQEVLLWLSQLQKDLGADASDEKLR
DYIWNTLNSGRVVPGYGHAVLRKTDPRYTCQREFALKHLPSDPMFKLVAQ
LYKIVPNVLLEQGKAKNPWPNVDAHSGVLLQYYGMTEMNYYTVLFGVSRA
LGVLAQLIWSRALGFPLERPKSMSTAGLEKLSAGG
Ligand information
Ligand IDHAX
InChIInChI=1S/C23H39N8O18P3/c1-23(2,18(35)21(36)26-7-5-13(32)25-6-3-4-14(33)30-37)9-46-52(43,44)49-51(41,42)45-8-12-17(48-50(38,39)40)16(34)22(47-12)31-11-29-15-19(24)27-10-28-20(15)31/h10-12,16-18,22,34-35,37H,3-9H2,1-2H3,(H,25,32)(H,26,36)(H,30,33)(H,41,42)(H,43,44)(H2,24,27,28)(H2,38,39,40)/t12-,16-,17-,18+,22-/m1/s1
InChIKeyUCBQLSAQGRRAIX-GRFIIANRSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C(NO)CCCNC(=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 3.341CC(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)NCCCC(=O)NO
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)NCCCC(=O)NO)O
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)NCCCC(=O)NO)O
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)NCCCC(=O)NO
FormulaC23 H39 N8 O18 P3
NameN-HYDROXYAMIDOCARBOXYMETHYLDETHIA COENZYME *A
ChEMBL
DrugBank
ZINCZINC000098208990
PDB chain1al6 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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PDB1al6 Crystallographic Refinement and Atomic Models of Two Different Forms of Citrate Synthase at 2.7 And 1.7 A Resolution
Resolution1.85 Å
Binding residue
(original residue number in PDB)		R46 L273 H274 G275 A277 V314 V315 G317 Y318 G319 H320 A321 K366 A367 K368 N373 D375 F397
Binding residue
(residue number reindexed from 1)		R44 L271 H272 G273 A275 V312 V313 G315 Y316 G317 H318 A319 K364 A365 K366 N371 D373 F395
Annotation score3
Enzymatic activity
Catalytic site (original residue number in PDB) S244 H274 H320 R329 D375
Catalytic site (residue number reindexed from 1) S242 H272 H318 R327 D373
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:1al6, PDBe:1al6, PDBj:1al6
PDBsum1al6
PubMed
UniProtP23007|CISY_CHICK Citrate synthase, mitochondrial (Gene Name=CS)

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