Structure of PDB 6hxj Chain D Binding Site BS02

Receptor Information
>6hxj Chain D (length=591) Species: 1092 (Chlorobium limicola) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SILANKDTRAVIIGGVAGVNAAKRMAQFDFLVNRPLTVQAFVYPPEAGQQ
KEIFRGGELKNVTVYDSLAPALEEHPDINTALIYLGASRAAQAAKEALES
PNIQLVSMITEGVPEKDAKRLKKLAQKLGKMLNGPSSIGIMSAGECRLGV
IGGEFKNLKLCNLYRQGSFGVLTKSGGLSNEAMWLCAQNGDGITSAVAIG
GDAYPGTDFVTYLEMFEKDPATKAVVMIGEVGGNLEEEAAEWLAAEPRRI
KLIAAIGGTCQEVLKGAGSARSKMNALRDAGAYVPDTFGGLSKEIKKVYE
ELIAAGEISTEIDEAVLPELPPRVQEVMKQGEVIVEPLIRTTISDDRGEE
PRYAGYAASELCSKGYGIEDVIGLLWNKKLPTREESEIIKRIVMISADHG
PAVSGAFGSILAACAGIDMPQAVSAGMTMIGPRFGGAVTNAGKYFKMAVE
DYPNDIPGFLSWMKKNVGPVPGIGHRVKSVKNPDQRVKYLVSYIKNETSL
HTPCLDYALEVEKVTTAKKGNLILNVDGTIGCILMDLDFPVHSLNGFFVL
ARTIGMIGHWIDQNNQNSRLIRLYDYLINYAVKPEQEVPEK
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 chain6hxj Chain D Residue 1002 [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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PDB6hxj Structure of ATP citrate lyase and the origin of citrate synthase in the Krebs cycle.
Resolution2.58 Å
Binding residue
(original residue number in PDB)		Y44 P45 P46 Y85 L86 G87 R90 I110 E112
Binding residue
(residue number reindexed from 1)		Y43 P44 P45 Y84 L85 G86 R89 I109 E111
Annotation score3
Enzymatic activity
Enzyme Commision number 2.3.3.16: citrate synthase (unknown stereospecificity).
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0003878 ATP citrate synthase activity
GO:0005524 ATP binding
GO:0016740 transferase activity
GO:0016829 lyase activity
GO:0046872 metal ion binding
GO:0046912 acyltransferase activity, acyl groups converted into alkyl on transfer
Biological Process
GO:0006085 acetyl-CoA biosynthetic process
GO:0006099 tricarboxylic acid cycle
GO:0006629 lipid metabolic process
GO:0006633 fatty acid biosynthetic process
Cellular Component
GO:0005737 cytoplasm
GO:0005829 cytosol

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:6hxj, PDBe:6hxj, PDBj:6hxj
PDBsum6hxj
PubMed30944476
UniProtQ9AJC4

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