Structure of PDB 2pgr Chain A Binding Site BS01

Receptor Information
>2pgr Chain A (length=359) Species: 5855 (Plasmodium vivax) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QEPIDFLKKEELKNIDLSQMSKKERYKIWKRIPKCELHCHLDLCFSADFF
VSCIRKYNLQPNLSDEEVLDYYLFAKGGKSLGEFVEKAIKVADIFHDYEV
IEDLAKHAVFNKYKEGVVLMEFRYSPTFVAFKYNLDIELIHQAIVKGIKE
VVELLDHKIHVALMCIGDTGHEAANIKASADFCLKHKADFVGFDHGGHEV
DLKEYKEIFDYVRESGVPLSVHAGEDVTLPNLNTLYSAIQVLKVERIGHG
IRVAESQELIDMVKEKNILLEVCPISNVLLKNAKSMDTHPIRQLYDAGVK
VSVNSDDPGMFLTNINDDYEELYTHLNFTLEDFMKMNEWALEKSFMDSNI
KDKIKNLYF
Ligand information
Ligand IDZN
InChIInChI=1S/Zn/q+2
InChIKeyPTFCDOFLOPIGGS-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341[Zn++]
ACDLabs 10.04
OpenEye OEToolkits 1.5.0		[Zn+2]
FormulaZn
NameZINC ION
ChEMBLCHEMBL1236970
DrugBankDB14532
ZINC
PDB chain2pgr Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2pgr Structures of substrate- and inhibitor-bound adenosine deaminase from a human malaria parasite show a dramatic conformational change and shed light on drug selectivity.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		H42 H44 H226 D310
Binding residue
(residue number reindexed from 1)		H38 H40 H222 D306
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) H42 H44 H226 E229 H253 D310
Catalytic site (residue number reindexed from 1) H38 H40 H222 E225 H249 D306
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:2pgr, PDBe:2pgr, PDBj:2pgr
PDBsum2pgr
PubMed18602399
UniProtA5KE01|ADA_PLAVS Adenosine deaminase (Gene Name=ADA)

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