Structure of PDB 2z7g Chain A Binding Site BS02

Receptor Information
>2z7g Chain A (length=349) Species: 9913 (Bos taurus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TPAFDKPKVELHVHLDGAIKPETILYYGKRRGIALPADTPEELQNIIGMD
KPLTLPDFLAKFDYYMPAIAGCRDAIKRIAYEFVEMKAKDGVVYVEVRYS
PHLLANSKVEPIPWNQAEGDLTPDEVVSLVNQGLQEGERDFGVKVRSILC
CMRHQPSWSSEVVELCKKYREQTVVAIDLAGDETIEGSSLFPGHVQAYAE
AVKSGVHRTVHAGEVGSANVVKEAVDTLKTERLGHGYHTLEDTTLYNRLR
QENMHFEICPWSSYLTGAWKPDTEHAVIRFKNDQVNYSLNTDDPLIFKST
LDTDYQMTKKDMGFTEEEFKRLNINAAKSSFLPEDEKKELLDLLYKAYR
Ligand information
Ligand IDEH9
InChIInChI=1S/C14H23N5O/c1-3-4-5-6-7-11(10(2)20)19-9-18-12-13(15)16-8-17-14(12)19/h8-11,20H,3-7H2,1-2H3,(H2,15,16,17)/t10-,11+/m0/s1
InChIKeyIOSAAWHGJUZBOG-WDEREUQCSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04n1c(c2ncn(c2nc1)C(CCCCCC)C(O)C)N
OpenEye OEToolkits 1.5.0CCCCCCC(C(C)O)n1cnc2c1ncnc2N
OpenEye OEToolkits 1.5.0CCCCCC[C@H]([C@H](C)O)n1cnc2c1ncnc2N
CACTVS 3.341CCCCCC[CH]([CH](C)O)n1cnc2c(N)ncnc12
CACTVS 3.341CCCCCC[C@H]([C@H](C)O)n1cnc2c(N)ncnc12
FormulaC14 H23 N5 O
Name(2S,3R)-3-(6-amino-9H-purin-9-yl)nonan-2-ol;
Erythro-9-[3-(2-hydroxynonyl)] adenine;
EHNA
ChEMBLCHEMBL296435
DrugBankDB07711
ZINCZINC000001558334
PDB chain2z7g Chain A Residue 356 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2z7g Conformational change of adenosine deaminase during ligand-exchange in a crystal
Resolution2.52 Å
Binding residue
(original residue number in PDB)		H14 D16 F62 D293
Binding residue
(residue number reindexed from 1)		H14 D16 F62 D293
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=8.95,Ki=1.13nM
BindingDB: Ki=0.82nM
Enzymatic activity
Catalytic site (original residue number in PDB) H12 H14 H211 E214 H235 D292
Catalytic site (residue number reindexed from 1) H12 H14 H211 E214 H235 D292
Enzyme Commision number 3.5.4.4: adenosine deaminase.
Gene Ontology
Molecular Function
GO:0004000 adenosine deaminase activity
GO:0005515 protein binding
GO:0008270 zinc ion binding
GO:0016787 hydrolase activity
GO:0019239 deaminase activity
GO:0046872 metal ion binding
GO:0046936 2'-deoxyadenosine deaminase activity
Biological Process
GO:0006154 adenosine catabolic process
GO:0007155 cell adhesion
GO:0009117 nucleotide metabolic process
GO:0009168 purine ribonucleoside monophosphate biosynthetic process
GO:0042110 T cell activation
GO:0043103 hypoxanthine salvage
GO:0046103 inosine biosynthetic process
GO:0060169 negative regulation of adenosine receptor signaling pathway
Cellular Component
GO:0005737 cytoplasm
GO:0005764 lysosome
GO:0005829 cytosol
GO:0005886 plasma membrane
GO:0009897 external side of plasma membrane
GO:0031410 cytoplasmic vesicle
GO:0060205 cytoplasmic vesicle lumen
GO:0070161 anchoring junction

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:2z7g, PDBe:2z7g, PDBj:2z7g
PDBsum2z7g
PubMed18549808
UniProtP56658|ADA_BOVIN Adenosine deaminase (Gene Name=ADA)

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