Structure of PDB 6hxi Chain D Binding Site BS01

Receptor Information
>6hxi Chain D (length=616) Species: 2223 (Methanothrix soehngenii) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KDYVLFDINTKAFVYGYQTNAIQRMLDFDYVCKRSSPSISAIINPSRAGI
HKAFWGTKEIILPMYKTIPLAALAYPEADVMVNFASHRSAFETTMEALKE
DTIRIVAVIAEGVPERQSRVMAATARKLDKIVIGPATVGGMTAGAFRIGN
TAGTIENIIASKLYRPGCVGFVSKSGGMLNEAFNIISRNSDGIYEGVAIG
GDRYPGSNMLDHILRYERNPAIKMIACLGELGGEDEYMIIQALKEKKITK
PLVAWVTGTCSPYLPASVQFGHAGAKANTEKETAQAKNDAFRQAGAYVPR
SFDDYGEMVRQVYDMLLTRGIVQKFDEPEVPRIPTDYSKALATGDIRKPT
TFICTISDDSGEELLYAGKKLSDVLDRKMGIGGVIGLLWFKKELPEYAAH
FIELVIQIVADHGPAVSGAHNAIVASCAGKDLISSLCSGLLTIGPRFGGA
IDDAAREFKRAQETGLAPEQFVGEMKKKGINIPGIGHKIKSVKNPDKRVQ
LLISYARANFPSTELLNYALQVEELTTAKKGNLILNVDGCIGILFIDLMS
SCGAFSKEEIDEVVRLGYLNGLFALGRSIGLIGHILDQKRLGSRLYRHPA
EDIAYMMPSEEEIQCK
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 chain6hxi Chain D Residue 701 [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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PDB6hxi Structure of ATP citrate lyase and the origin of citrate synthase in the Krebs cycle.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		F87 S89 R91 S92 I112 A139 T140 V141
Binding residue
(residue number reindexed from 1)		F84 S86 R88 S89 I109 A136 T137 V138
Annotation score3
Enzymatic activity
Enzyme Commision number 6.2.1.5: succinate--CoA ligase (ADP-forming).
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0003878 ATP citrate synthase activity
GO:0004775 succinate-CoA ligase (ADP-forming) activity
GO:0016740 transferase activity
GO:0016874 ligase activity
GO:0043758 acetate-CoA ligase (ADP-forming) activity
GO:0046912 acyltransferase activity, acyl groups converted into alkyl on transfer
Biological Process
GO:0006085 acetyl-CoA biosynthetic process
GO:0006629 lipid metabolic process
GO:0006633 fatty acid biosynthetic process
Cellular Component
GO:0005737 cytoplasm
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:6hxi, PDBe:6hxi, PDBj:6hxi
PDBsum6hxi
PubMed30944476
UniProtA0A1V4VDZ9

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