Structure of PDB 6ln3 Chain A Binding Site BS02

Receptor Information
>6ln3 Chain A (length=202) Species: 272557 (Aeropyrum pernix K1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MRHPFKVVVVTGVPGVGKTTVIKELQGLAEKEGVKLHIVNFGSFMLDTAV
KLGLVEDRDKIRTLPLRRQLELQREAAKRIVAEASKALGGDGVLIIDTHA
LVKTVAGYWPGLPKHVLDELKPDMIAVVEASPEEVAARQARDTTRYRVDI
GGVEGVKRLMENARAASIASAIQYASTVAIVENREGEAAKAAEELLRLIK
NL
Ligand information
Ligand IDATP
InChIInChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyZKHQWZAMYRWXGA-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
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)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@](O)(=O)O[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
FormulaC10 H16 N5 O13 P3
NameADENOSINE-5'-TRIPHOSPHATE
ChEMBLCHEMBL14249
DrugBankDB00171
ZINCZINC000004261765
PDB chain6ln3 Chain A Residue 302 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB6ln3 Crystal structure of adenylate kinase from an extremophilic archaeon Aeropyrum pernix with ATP and AMP.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		P14 G15 G17 K18 T19 T20 H99 R138 R145 R147 N183 E185 G186
Binding residue
(residue number reindexed from 1)		P14 G15 G17 K18 T19 T20 H99 R138 R145 R147 N183 E185 G186
Annotation score5
Enzymatic activity
Enzyme Commision number 2.7.4.3: adenylate kinase.
Gene Ontology
Molecular Function
GO:0004017 adenylate kinase activity
GO:0005524 ATP binding
GO:0016301 kinase activity
GO:0016887 ATP hydrolysis activity
Biological Process
GO:0016310 phosphorylation
GO:0046940 nucleoside monophosphate phosphorylation
Cellular Component
GO:0005737 cytoplasm

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:6ln3, PDBe:6ln3, PDBj:6ln3
PDBsum6ln3
PubMed32271910
UniProtQ9YDD2|KADA_AERPE Adenylate kinase (Gene Name=adkA)

[Back to BioLiP]