Structure of PDB 6ln3 Chain A Binding Site BS01

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 IDAMP
InChIInChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyUDMBCSSLTHHNCD-KQYNXXCUSA-N
SMILES
SoftwareSMILES
CACTVS 3.370Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(O)=O)[CH](O)[CH]3O
CACTVS 3.370Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.7.6c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N
ACDLabs 12.01O=P(O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.7.6c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)O)O)O)N
FormulaC10 H14 N5 O7 P
NameADENOSINE MONOPHOSPHATE
ChEMBLCHEMBL752
DrugBankDB00131
ZINCZINC000003860156
PDB chain6ln3 Chain A Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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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)		F41 G42 M45 R58 R62 Q73 T98 H99 G111 R145
Binding residue
(residue number reindexed from 1)		F41 G42 M45 R58 R62 Q73 T98 H99 G111 R145
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

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

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