Structure of PDB 2qvn Chain A Binding Site BS01

Receptor Information
>2qvn Chain A (length=360) Species: 126793 (Plasmodium vivax Sal-1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LQEPIDFLKKEELKNIDLSQMSKKERYKIWKRIPKCELHCHLDLCFSADF
FVSCIRKYNLQPNLSDEEVLDYYLFAKGGKSLGEFVEKAIKVADIFHDYE
VIEDLAKHAVFNKYKEGVVLMEFRYSPTFVAFKYNLDIELIHQAIVKGIK
EVVELLDHKIHVALMCIGDTGHEAANIKASADFCLKHKADFVGFDHGGHE
VDLKEYKEIFDYVRESGVPLSVHAGEDVTLPNLNTLYSAIQVLKVERIGH
GIRVAESQELIDMVKEKNILLEVCPISNVLLKNAKSMDTHPIRQLYDAGV
KVSVNSDDPGMFLTNINDDYEELYTHLNFTLEDFMKMNEWALEKSFMDSN
IKDKIKNLYF
Ligand information
Ligand IDGMP
InChIInChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1
InChIKeyNYHBQMYGNKIUIF-UUOKFMHZSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.5c1nc2c(n1C3C(C(C(O3)CO)O)O)N=C(NC2=O)N
CACTVS 3.385NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O
ACDLabs 10.04O=C1c2ncn(c2N=C(N)N1)C3OC(C(O)C3O)CO
OpenEye OEToolkits 1.7.5c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N=C(NC2=O)N
CACTVS 3.385NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO)[CH](O)[CH]3O
FormulaC10 H13 N5 O5
NameGUANOSINE
ChEMBLCHEMBL375655
DrugBankDB02857
ZINCZINC000001550030
PDB chain2qvn Chain A Residue 500 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2qvn Structures of substrate- and inhibitor-bound adenosine deaminase from a human malaria parasite show a dramatic conformational change and shed light on drug selectivity.
Resolution2.19 Å
Binding residue
(original residue number in PDB)		H44 D46 L85 F88 D172 G201 H226 E229 D310 D311
Binding residue
(residue number reindexed from 1)		H41 D43 L82 F85 D169 G198 H223 E226 D307 D308
Annotation score2
Enzymatic activity
Catalytic site (original residue number in PDB) H42 H44 H226 E229 H253 D310
Catalytic site (residue number reindexed from 1) H39 H41 H223 E226 H250 D307
Enzyme Commision number 3.5.4.31: S-methyl-5'-thioadenosine deaminase.
3.5.4.4: adenosine deaminase.
Gene Ontology
Molecular Function
GO:0004000 adenosine deaminase activity
GO:0016787 hydrolase activity
GO:0019239 deaminase activity
GO:0046872 metal ion binding
GO:0046936 2'-deoxyadenosine deaminase activity
GO:0090614 5'-methylthioadenosine deaminase activity
Biological Process
GO:0006154 adenosine catabolic process
GO:0006166 purine ribonucleoside salvage
GO:0009168 purine ribonucleoside monophosphate biosynthetic process
GO:0043103 hypoxanthine salvage
GO:0046103 inosine biosynthetic process
GO:0060169 negative regulation of adenosine receptor signaling pathway
Cellular Component
GO:0005829 cytosol
GO:0009897 external side of plasma membrane

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:2qvn, PDBe:2qvn, PDBj:2qvn
PDBsum2qvn
PubMed18602399
UniProtA5KE01|ADA_PLAVS Adenosine deaminase (Gene Name=ADA)

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