Structure of PDB 6hxp Chain A Binding Site BS01

Receptor Information
>6hxp Chain A (length=256) Species: 940 (Hydrogenobacter thermophilus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RIWKTGITQHIGHETYIRGYRLLDLVGNLSFAQAIYLILKGELPTERESR
MMEAMLVSVIDHGIAPPSAIAARSVASGGNSLNVGVAAGVLAFGSAHGGA
LEDAMRFIQEGVSSKRSVEDIVKEYLETKKPIPGYGHRYYKDFDPRTKRL
MDIARVLEFYGEHCKFAEDVAEEIGRQKGKKLVLNVDGAIAAIASEMGFD
WRLGKGFFIIGRVPGLVAHVYEELTTEKPFSKRLDEERDVEYTGSPPREL
PQELKK
Ligand information
Ligand IDCOA
InChIInChI=1S/C21H36N7O16P3S/c1-21(2,16(31)19(32)24-4-3-12(29)23-5-6-48)8-41-47(38,39)44-46(36,37)40-7-11-15(43-45(33,34)35)14(30)20(42-11)28-10-27-13-17(22)25-9-26-18(13)28/h9-11,14-16,20,30-31,48H,3-8H2,1-2H3,(H,23,29)(H,24,32)(H,36,37)(H,38,39)(H2,22,25,26)(H2,33,34,35)/t11-,14-,15-,16+,20-/m1/s1
InChIKeyRGJOEKWQDUBAIZ-IBOSZNHHSA-N
SMILES
SoftwareSMILES
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)NCCS)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)NCCS
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)NCCS)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)NCCS
ACDLabs 10.04O=C(NCCS)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O
FormulaC21 H36 N7 O16 P3 S
NameCOENZYME A
ChEMBLCHEMBL1213327
DrugBankDB01992
ZINCZINC000008551087
PDB chain6hxp Chain A Residue 300 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6hxp Structure of ATP citrate lyase and the origin of citrate synthase in the Krebs cycle.
Resolution1.45 Å
Binding residue
(original residue number in PDB)		D105 I134 P135 Y137 G138 K143 K180 K182 L184
Binding residue
(residue number reindexed from 1)		D103 I132 P133 Y135 G136 K141 K178 K180 L182
Annotation score3
Enzymatic activity
Enzyme Commision number 2.3.3.16: citrate synthase (unknown stereospecificity).
Gene Ontology
Molecular Function
GO:0004108 citrate (Si)-synthase activity
GO:0016829 lyase activity
GO:0036440 citrate synthase activity
GO:0046912 acyltransferase activity, acyl groups converted into alkyl on transfer
Biological Process
GO:0005975 carbohydrate metabolic process
GO:0006099 tricarboxylic acid cycle
Cellular Component
GO:0005829 cytosol

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:6hxp, PDBe:6hxp, PDBj:6hxp
PDBsum6hxp
PubMed30944476
UniProtQ75VX1

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