Structure of PDB 2ak3 Chain A Binding Site BS02

Receptor Information
>2ak3 Chain A (length=226) Species: 9913 (Bos taurus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GASARLLRAAIMGAPGSGKGTVSSRITKHFELKHLSSGDLLRDNMLRGTE
IGVLAKTFIDQGKLIPDDVMTRLVLHELKNLTQYNWLLDGFPRTLPQAEA
LDRAYQIDTVINLNVPFEVIKQRLTARWIHPGSGRVYNIEFNPPKTMGID
DLTGEPLVQREDDRPETVVKRLKAYEAQTEPVLEYYRKKGVLETFSGTET
NKIWPHVYAFLQTKLPQRSQETSVTP
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 chain2ak3 Chain A Residue 226 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2ak3 The refined structure of the complex between adenylate kinase from beef heart mitochondrial matrix and its substrate AMP at 1.85 A resolution.
Resolution1.85 Å
Binding residue
(original residue number in PDB)		S36 L40 I58 K62 L63 I64 M69 R92 Q96
Binding residue
(residue number reindexed from 1)		S37 L41 I59 K63 L64 I65 M70 R93 Q97
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) K18 R92 R126 R159 R170
Catalytic site (residue number reindexed from 1) K19 R93 R127 R160 R171
Enzyme Commision number 2.7.4.10: nucleoside-triphosphate--adenylate kinase.
Gene Ontology
Molecular Function
GO:0004017 adenylate kinase activity
GO:0005524 ATP binding
GO:0005525 GTP binding
GO:0016301 kinase activity
GO:0016776 phosphotransferase activity, phosphate group as acceptor
GO:0019205 nucleobase-containing compound kinase activity
GO:0046899 nucleoside triphosphate adenylate kinase activity
Biological Process
GO:0006139 nucleobase-containing compound metabolic process
GO:0006172 ADP biosynthetic process
GO:0009142 nucleoside triphosphate biosynthetic process
GO:0016310 phosphorylation
GO:0046033 AMP metabolic process
GO:0046039 GTP metabolic process
GO:0046041 ITP metabolic process
GO:0046051 UTP metabolic process
GO:0046940 nucleoside monophosphate phosphorylation
Cellular Component
GO:0005737 cytoplasm
GO:0005739 mitochondrion
GO:0005759 mitochondrial matrix
GO:0043231 intracellular membrane-bounded organelle

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:2ak3, PDBe:2ak3, PDBj:2ak3
PDBsum2ak3
PubMed1994037
UniProtP08760|KAD3_BOVIN GTP:AMP phosphotransferase AK3, mitochondrial (Gene Name=AK3)

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