Structure of PDB 4n09 Chain C Binding Site BS01

Receptor Information
>4n09 Chain C (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 IDADN
InChIInChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1
InChIKeyOIRDTQYFTABQOQ-KQYNXXCUSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO)[CH](O)[CH]3O
ACDLabs 10.04n2c1c(ncnc1n(c2)C3OC(C(O)C3O)CO)N
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CO)O)O)N
FormulaC10 H13 N5 O4
NameADENOSINE
ChEMBLCHEMBL477
DrugBankDB00640
ZINCZINC000002169830
PDB chain4n09 Chain C Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4n09 Structures of adenosine kinase from Trypanosoma brucei brucei.
Resolution2.6 Å
Binding residue
(original residue number in PDB)		N13 L15 D17 G63 S64 N67 C123 A136 F169 D299
Binding residue
(residue number reindexed from 1)		N13 L15 D17 G63 S64 N67 C123 A136 F169 D299
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

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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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