Structure of PDB 1kht Chain B Binding Site BS01

Receptor Information
>1kht Chain B (length=191) Species: 2188 (Methanococcus voltae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KNKVVVVTGVPGVGSTTSSQLAMDNLRKEGVNYKMVSFGSVMFEVAKEEN
LVSDRDQMRKMDPETQKRIQKMAGRKIAEMAKESPVAVDTHSTVSTPKGY
LPGLPSWVLNELNPDLIIVVETTGDEILMRRMSDETRVRDLDTASTIEQH
QFMNRCAAMSYGVLTGATVKIVQNRNGLLDQAVEELTNVLR
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 chain1kht Chain B Residue 2193 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1kht Structures of thermophilic and mesophilic adenylate kinases from the genus Methanococcus
Resolution2.5 Å
Binding residue
(original residue number in PDB)		F39 G40 M43 R56 R60 Q71 T91 H92 V95 G104 R138
Binding residue
(residue number reindexed from 1)		F38 G39 M42 R55 R59 Q70 T90 H91 V94 G103 R137
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
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:1kht, PDBe:1kht, PDBj:1kht
PDBsum1kht
PubMed12860130
UniProtP43411|KADA_METVO Adenylate kinase (Gene Name=adkA)

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