Structure of PDB 4xz3 Chain A Binding Site BS01

Receptor Information
>4xz3 Chain A (length=463) Species: 374847 (Candidatus Korarchaeum cryptofilum OPF8) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NDLERLFNPSAIAVVGASKDPSKIGSQILRNLLSYGFKGKVYPINPTADE
LMGLKCYPKVSDVPDKVDVAVISVPSDKVLGVIDDCGKAGVKFAVVITSG
FKEVGNEELEEELVRRAHSYGMRVLGPNIFGYLYAPARLNATFGPKDVLS
GNVAFISQSGALGIALMGYTVVENIGISSIVSVGNKADLDDVDLLDFFDK
DPNTGVIMIYLEGIAPGRGRMFIDVASRVSLRKPIIVIKAGRTEVGARAA
ASHTGSIAGSVAIYESAFKQSGILMAKSVEDAFDWTKALSWNPIPEGERL
IVLTNGGGAGVQSTDTFADNGIYLSKPPESLIQEIKKFVPPFASFANPID
ITGMAPDDWYYMGTLAALKNPDVDALTVLYCQTAVTTPIGVAKGIVDAIK
EAGNSKPVTVGMVGGPEVAEAVSFLNKQRIAAYPTPERASSAMSALYAYA
RARSYVMKSLAVR
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 chain4xz3 Chain A Residue 501 [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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PDB4xz3 Structure of NDP-forming Acetyl-CoA synthetase ACD1 reveals a large rearrangement for phosphoryl transfer.
Resolution2.398 Å
Binding residue
(original residue number in PDB)		G17 S19 K24 I25 N46 P47 S74 V75 P76 K79 V83 I98 T99 S100 N129 I130
Binding residue
(residue number reindexed from 1)		G16 S18 K23 I24 N45 P46 S73 V74 P75 K78 V82 I97 T98 S99 N128 I129
Annotation score3
Enzymatic activity
Catalytic site (original residue number in PDB) I215 H254
Catalytic site (residue number reindexed from 1) I214 H253
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:4xz3, PDBe:4xz3, PDBj:4xz3
PDBsum4xz3
PubMed26787904
UniProtB1L3C9

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