Structure of PDB 4n09 Chain B Binding Site BS02

Receptor Information
>4n09 Chain B (length=345) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MSSAPLRVYVQCNPLLDVSAHVSDEFLVKYGLERGTAILLSERQKGIFDD
IEKMPNVRYVPGGSGLNVARVAQWMQQAYKGKFVTYVGCIADDRYGKVLK
EAAEHEGIVMAVEHTTKAGSGACAVCITGKERTLVADLGAANHLSSEHMR
SPAVVRAMDESRIFYFSGFTLTVDVNHVLQACRKAREVDGLFMINLSAPF
IMQFFSAQLGEVLPYTDIIVANRHEAKEFANMMKWDTDCVEEIARRAVSE
VPYTGTKGRVVVFTRDIESTVLATKDGVETVPVPQLDQDKVIDMNGAGDA
FMGGFLSAYAVGKDLRRCCETGHYTAQEVIQRDGCSFPEKPSFSP
Ligand information
Ligand IDADP
InChIInChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyXTWYTFMLZFPYCI-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=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)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N
FormulaC10 H15 N5 O10 P2
NameADENOSINE-5'-DIPHOSPHATE
ChEMBLCHEMBL14830
DrugBankDB16833
ZINCZINC000012360703
PDB chain4n09 Chain B Residue 402 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB4n09 Structures of adenosine kinase from Trypanosoma brucei brucei.
Resolution2.6 Å
Binding residue
(original residue number in PDB)		N222 T264 D266 V283 Q288 G298 H323 A326 Q327 I330
Binding residue
(residue number reindexed from 1)		N222 T264 D266 V283 Q288 G298 H323 A326 Q327 I330
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) R132 D299
Catalytic site (residue number reindexed from 1) R132 D299
Enzyme Commision number 2.7.1.20: adenosine kinase.
Gene Ontology
Molecular Function
GO:0004001 adenosine kinase activity
GO:0005524 ATP binding
GO:0016301 kinase activity
Biological Process
GO:0006144 purine nucleobase metabolic process
GO:0006166 purine ribonucleoside salvage
GO:0009152 purine ribonucleotide biosynthetic process
GO:0016310 phosphorylation
GO:0044209 AMP salvage
Cellular Component
GO:0005634 nucleus
GO:0005654 nucleoplasm
GO:0005737 cytoplasm
GO:0005829 cytosol
GO:0020015 glycosome
GO:0097014 ciliary plasm

View graph for
Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4n09, PDBe:4n09, PDBj:4n09
PDBsum4n09
PubMed24419613
UniProtQ584S0

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