Structure of PDB 2i6b Chain B Binding Site BS01

Receptor Information
>2i6b Chain B (length=326) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SVRENILFGMGNPLLDISAVVDKDFLDKYSLKPNDQILAEDKHKELFDEL
VKKFKVEYHAGGSTQNSIKVAQWMIQQPHKAATFFGCIGIDKFGEILKRK
AAEAHVDAHYYEQNEQPTGTCAACITGDNRSLIANLAAANCYKKEKHLDL
EKNWMLVEKARVCYIAGFFLTVSPESVLKVAHHASENNRIFTLNLSAPFI
SQFYKESLMKVMPYVDILFGNETEAATFAREQGFETKDIKEIAKKTQALP
KMNSKRQRIVIFTQGRDDTIMATESEVTAFAVLDQDQKEIIDTNGAGDAF
VGGFLSQLVSDKPLTECIRAGHYAAS
Ligand information
Ligand ID89I
InChIInChI=1S/C23H24N6O/c1-28(2)19-7-5-18(6-8-19)22-20(26-16-27-23(22)24)9-3-17-4-10-21(25-15-17)29-11-13-30-14-12-29/h4-8,10,15-16H,11-14H2,1-2H3,(H2,24,26,27)
InChIKeyAINVOEOJEKKMKB-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CN(C)c1ccc(cc1)c2c(N)ncnc2C#Cc3ccc(nc3)N4CCOCC4
ACDLabs 10.04n3cc(C#Cc2ncnc(N)c2c1ccc(N(C)C)cc1)ccc3N4CCOCC4
OpenEye OEToolkits 1.5.0CN(C)c1ccc(cc1)c2c(ncnc2N)C#Cc3ccc(nc3)N4CCOCC4
FormulaC23 H24 N6 O
Name5-[4-(DIMETHYLAMINO)PHENYL]-6-[(6-MORPHOLIN-4-YLPYRIDIN-3-YL)ETHYNYL]PYRIMIDIN-4-AMINE
ChEMBLCHEMBL216697
DrugBankDB07280
ZINCZINC000020149029
PDB chain2i6b Chain B Residue 500 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2i6b Crystal structures of human adenosine kinase inhibitor complexes reveal two distinct binding modes.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		Q38 I39 L40 L138 F170
Binding residue
(residue number reindexed from 1)		Q36 I37 L38 L136 F168
Annotation score1
Binding affinityMOAD: ic50=68nM
BindingDB: IC50=68nM
Enzymatic activity
Catalytic site (original residue number in PDB) R132 G297 A298 G299 D300
Catalytic site (residue number reindexed from 1) R130 G295 A296 G297 D298
Enzyme Commision number 2.7.1.20: adenosine kinase.
Gene Ontology
Molecular Function
GO:0003723 RNA binding
GO:0004001 adenosine kinase activity
GO:0004136 deoxyadenosine kinase activity
GO:0005524 ATP binding
GO:0016301 kinase activity
GO:0046872 metal ion binding
Biological Process
GO:0006144 purine nucleobase metabolic process
GO:0006166 purine ribonucleoside salvage
GO:0006175 dATP biosynthetic process
GO:0006753 nucleoside phosphate metabolic process
GO:0009156 ribonucleoside monophosphate biosynthetic process
GO:0016310 phosphorylation
GO:0032263 GMP salvage
GO:0034654 nucleobase-containing compound biosynthetic process
GO:0044209 AMP salvage
GO:0106383 dAMP salvage
Cellular Component
GO:0005634 nucleus
GO:0005654 nucleoplasm
GO:0005737 cytoplasm
GO:0005829 cytosol
GO:0005886 plasma membrane

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:2i6b, PDBe:2i6b, PDBj:2i6b
PDBsum2i6b
PubMed17154503
UniProtP55263|ADK_HUMAN Adenosine kinase (Gene Name=ADK)

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