Structure of PDB 2pgr Chain A Binding Site BS02

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 IDDCF
InChIInChI=1S/C11H16N4O4/c16-3-8-6(17)1-9(19-8)15-5-14-10-7(18)2-12-4-13-11(10)15/h4-9,16-18H,1-3H2,(H,12,13)/t6-,7+,8+,9+/m0/s1
InChIKeyFPVKHBSQESCIEP-JQCXWYLXSA-N
SMILES
SoftwareSMILES
CACTVS 3.341OC[C@H]1O[C@H](C[C@@H]1O)n2cnc3[C@H](O)CNC=Nc23
OpenEye OEToolkits 1.5.0c1nc2c(n1C3CC(C(O3)CO)O)N=CNCC2O
ACDLabs 10.04n2c1c(N=CNCC1O)n(c2)C3OC(C(O)C3)CO
OpenEye OEToolkits 1.5.0c1nc2c(n1[C@H]3C[C@@H]([C@H](O3)CO)O)N=CNC[C@H]2O
CACTVS 3.341OC[CH]1O[CH](C[CH]1O)n2cnc3[CH](O)CNC=Nc23
FormulaC11 H16 N4 O4
Name2'-DEOXYCOFORMYCIN
ChEMBLCHEMBL1580
DrugBankDB00552
ZINCZINC000003806262
PDB chain2pgr Chain A Residue 501 [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)		H44 D46 L85 F88 D172 G201 H226 E229 D310 D311
Binding residue
(residue number reindexed from 1)		H40 D42 L81 F84 D168 G197 H222 E225 D306 D307
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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