Structure of PDB 4xz3 Chain C Binding Site BS02

Receptor Information
>4xz3 Chain C (length=461) Species: 374847 (Candidatus Korarchaeum cryptofilum OPF8) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DLERLFNPSAIAVVGASKDPSKIGSQILRNLLSYGFKGKVYPINPTADEL
MGLKCYPKVSDVPDKVDVAVISVPSDKVLGVIDDCGKAGVKFAVVITSGF
KEVGNEELEEELVRRAHSYGMRVLGPNIFGYLYAPARLNATFGPKDVLSG
NVAFISQSGALGIALMGYTVVENIGISSIVSVGNKADLDDVDLLDFFDKD
PNTGVIMIYLEGIAPGRGRMFIDVASRVSLRKPIIVIKAGRTEVGARAAA
SHTGSIAGSVAIYESAFKQSGILMAKSVEDAFDWTKALSWNPIPEGERLI
VLTNGGGAGVQSTDTFADNGIYLSKPPESLIQEIKKFVPPFASFANPIDI
TGMAPDDWYYMGTLAALKNPDVDALTVLYCQTAVTTPIGVAKGIVDAIKE
AGNSKPVTVGMVGGPEVAEAVSFLNKQRIAAYPTPERASSAMSALYAYAR
ARSYVMKSLAV
Ligand information
Ligand IDACP
InChIInChI=1S/C11H18N5O12P3/c12-9-6-10(14-2-13-9)16(3-15-6)11-8(18)7(17)5(27-11)1-26-31(24,25)28-30(22,23)4-29(19,20)21/h2-3,5,7-8,11,17-18H,1,4H2,(H,22,23)(H,24,25)(H2,12,13,14)(H2,19,20,21)/t5-,7-,8-,11-/m1/s1
InChIKeyUFZTZBNSLXELAL-IOSLPCCCSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)C[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)CP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(CP(=O)(O)O)O)O)O)N
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)O[P@](=O)(CP(=O)(O)O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@](O)(=O)O[P@](O)(=O)C[P](O)(O)=O)[C@@H](O)[C@H]3O
FormulaC11 H18 N5 O12 P3
NamePHOSPHOMETHYLPHOSPHONIC ACID ADENYLATE ESTER;
ADENOSINE-5'-[BETA, GAMMA-METHYLENE]TRIPHOSPHATE
ChEMBLCHEMBL133463
DrugBankDB03909
ZINCZINC000008295124
PDB chain4xz3 Chain C 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)		G308 F343 S345
Binding residue
(residue number reindexed from 1)		G306 F341 S343
Annotation score3
Enzymatic activity
Catalytic site (original residue number in PDB) I215 H254
Catalytic site (residue number reindexed from 1) I213 H252
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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