Structure of PDB 4xym Chain A Binding Site BS01

Receptor Information
>4xym Chain A (length=464) Species: 374847 (Candidatus Korarchaeum cryptofilum OPF8) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MNDLERLFNPSAIAVVGASKDPSKIGSQILRNLLSYGFKGKVYPINPTAD
ELMGLKCYPKVSDVPDKVDVAVISVPSDKVLGVIDDCGKAGVKFAVVITS
GFKEVGNEELEEELVRRAHSYGMRVLGPNIFGYLYAPARLNATFGPKDVL
SGNVAFISQSGALGIALMGYTVVENIGISSIVSVGNKADLDDVDLLDFFD
KDPNTGVIMIYLEGIAPGRGRMFIDVASRVSLRKPIIVIKAGRTEVGARA
AASHTGSIAGSVAIYESAFKQSGILMAKSVEDAFDWTKALSWNPIPEGER
LIVLTNGGGAGVQSTDTFADNGIYLSKPPESLIQEIKKFVPPFASFANPI
DITGMAPDDWYYMGTLAALKNPDVDALTVLYCQTAVTTPIGVAKGIVDAI
KEAGNSKPVTVGMVGGPEVAEAVSFLNKQRIAAYPTPERASSAMSALYAY
ARARSYVMKSLAVR
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 chain4xym Chain A Residue 508 [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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PDB4xym Structure of NDP-forming Acetyl-CoA synthetase ACD1 reveals a large rearrangement for phosphoryl transfer.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		G17 S19 K24 N46 P47 V75 P76 T99 S100 N129 I130 G161
Binding residue
(residue number reindexed from 1)		G17 S19 K24 N46 P47 V75 P76 T99 S100 N129 I130 G161
Annotation score3
Enzymatic activity
Catalytic site (original residue number in PDB) I215 H254
Catalytic site (residue number reindexed from 1) I215 H254
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0043758 acetate-CoA ligase (ADP-forming) activity
GO:0046872 metal ion binding

View graph for
Molecular Function
External links
PDB RCSB:4xym, PDBe:4xym, PDBj:4xym
PDBsum4xym
PubMed26787904
UniProtB1L3C9

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