Structure of PDB 6hxq Chain C Binding Site BS01

Receptor Information
>6hxq Chain C (length=342) Species: 940 (Hydrogenobacter thermophilus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RWKIGTPYLNDSTRIIVMGITGREASQVVAESEALYPGFVVAGVTPGKGG
SEVAGVPVYNTVREAQERHPEINTGIVYVPPASVKDAVIELIDAGIGVIF
IITEHVPIRDTVYFYHYAKERGTIIVGPTSLGCIIPKIPARIGAIGGKDP
SVAYADGGLVILSKSGGLTTTTAEMFKRRGWGVYMALALGGDVISCTTFA
DAIENLADDPNVKGVIIQGEVGGSYEEQAAETILRLWKEGRWNKPVAAFV
AGRFQESLEGVSFGHAGAIVERGKGKATDKIRAFNEVGKITGLVKVAEFY
HDLVHCIEELGVPRDFEDSTPEGKVKPLYSTINEENCQFKAG
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 chain6hxq Chain C Residue 403 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6hxq Structure of ATP citrate lyase and the origin of citrate synthase in the Krebs cycle.
Resolution2.91 Å
Binding residue
(original residue number in PDB)		M21 G22 T24 R26 V47 P49 K51 V82 P83 S86 I105 T106 E107 T132
Binding residue
(residue number reindexed from 1)		M18 G19 T21 R23 V44 P46 K48 V79 P80 S83 I102 T103 E104 T129
Annotation score3
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0004775 succinate-CoA ligase (ADP-forming) activity
GO:0004776 succinate-CoA ligase (GDP-forming) activity
Biological Process
GO:0006099 tricarboxylic acid cycle
Cellular Component
GO:0009361 succinate-CoA ligase complex (ADP-forming)

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:6hxq, PDBe:6hxq, PDBj:6hxq
PDBsum6hxq
PubMed30944476
UniProtQ75VW6

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