Structure of PDB 6qcl Chain F Binding Site BS01

Receptor Information
>6qcl Chain F (length=256) Species: 1092 (Chlorobium limicola) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EPLIRTTISDDRGEEPRYAGYAASELCSKGYGIEDVIGLLWNKKLPTREE
SEIIKRIVMISADHGPAVSGAFGSILAACAGIDMPQAVSAGMTMIGPRFG
GAVTNAGKYFKMAVEDYPNDIPGFLSWMKKNVGPVPGIGHRVKSVKNPDQ
RVKYLVSYIKNETSLHTPCLDYALEVEKVTTAKKGNLILNVDGTIGCILM
DLDFPVHSLNGFFVLARTIGMIGHWIDQNNQNSRLIRLYDYLINYAVKPE
QEVPEK
Ligand information
Ligand IDACO
InChIInChI=1S/C23H38N7O17P3S/c1-12(31)51-7-6-25-14(32)4-5-26-21(35)18(34)23(2,3)9-44-50(41,42)47-49(39,40)43-8-13-17(46-48(36,37)38)16(33)22(45-13)30-11-29-15-19(24)27-10-28-20(15)30/h10-11,13,16-18,22,33-34H,4-9H2,1-3H3,(H,25,32)(H,26,35)(H,39,40)(H,41,42)(H2,24,27,28)(H2,36,37,38)/t13-,16-,17-,18+,22-/m1/s1
InChIKeyZSLZBFCDCINBPY-ZSJPKINUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(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)O
CACTVS 3.341CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(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
ACDLabs 10.04O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O)C
CACTVS 3.341CC(=O)SCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O[P](O)(O)=O)n2cnc3c(N)ncnc23
OpenEye OEToolkits 1.5.0CC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)O
FormulaC23 H38 N7 O17 P3 S
NameACETYL COENZYME *A
ChEMBLCHEMBL1230809
DrugBank
ZINCZINC000008551095
PDB chain6qcl Chain F Residue 1001 [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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PDB6qcl Structure of ATP citrate lyase and the origin of citrate synthase in the Krebs cycle.
Resolution1.6 Å
Binding residue
(original residue number in PDB)		R449 F450 G451 A453 P485 V486 G488 I489 G490 R492 K535 L538 N541
Binding residue
(residue number reindexed from 1)		R98 F99 G100 A102 P134 V135 G137 I138 G139 R141 K184 L187 N190
Annotation score4
Enzymatic activity
Enzyme Commision number 2.3.3.16: citrate synthase (unknown stereospecificity).
Gene Ontology
Molecular Function
GO:0046912 acyltransferase activity, acyl groups converted into alkyl on transfer

View graph for
Molecular Function
External links
PDB RCSB:6qcl, PDBe:6qcl, PDBj:6qcl
PDBsum6qcl
PubMed30944476
UniProtQ9AJC4

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