Structure of PDB 3ewc Chain A Binding Site BS02

Receptor Information
>3ewc Chain A (length=357) Species: 5855 (Plasmodium vivax) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PIDFLKKEELKNIDLSQMSKKERYKIWKRIPKCELHCHLDLCFSADFFVS
CIRKYNLQPNLSDEEVLDYYLFAKGGKSLGEFVEKAIKVADIFHDYEVIE
DLAKHAVFNKYKEGVVLMEFRYSPTFVAFKYNLDIELIHQAIVKGIKEVV
ELLDHKIHVALMCIGDTGHEAANIKASADFCLKHKADFVGFDHGGHEVDL
KEYKEIFDYVRESGVPLSVHAGEDVTLPNLNTLYSAIQVLKVERIGHGIR
VAESQELIDMVKEKNILLEVCPISNVLLKNAKSMDTHPIRQLYDAGVKVS
VNSDDPGMFLTNINDDYEELYTHLNFTLEDFMKMNEWALEKSFMDSNIKD
KIKNLYF
Ligand information
Ligand IDMCF
InChIInChI=1S/C12H18N4O4S/c1-21-3-7-9(18)10(19)12(20-7)16-5-15-8-6(17)2-13-4-14-11(8)16/h4-7,9-10,12,17-19H,2-3H2,1H3,(H,13,14)/t6-,7-,9-,10-,12-/m1/s1
InChIKeyQLPPCUVJNCMYFD-SANHVUMCSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CSCC1C(C(C(O1)n2cnc3c2N=CNCC3O)O)O
OpenEye OEToolkits 1.5.0CSC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2N=CNC[C@H]3O)O)O
CACTVS 3.341CSC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3[CH](O)CNC=Nc23
CACTVS 3.341CSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3[C@H](O)CNC=Nc23
ACDLabs 10.04n2c1c(N=CNCC1O)n(c2)C3OC(C(O)C3O)CSC
FormulaC12 H18 N4 O4 S
Name(8R)-3-(5-S-methyl-5-thio-beta-D-ribofuranosyl)-3,6,7,8-tetrahydroimidazo[4,5-d][1,3]diazepin-8-ol
ChEMBLCHEMBL1234234
DrugBank
ZINCZINC000043171427
PDB chain3ewc Chain A Residue 373 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3ewc Structural and metabolic specificity of methylthiocoformycin for malarial adenosine deaminases.
Resolution2.11 Å
Binding residue
(original residue number in PDB)		H44 L85 F88 D172 T173 G174 H175 G201 H226 E229 H253 D310 D311
Binding residue
(residue number reindexed from 1)		H38 L79 F82 D166 T167 G168 H169 G195 H220 E223 H247 D304 D305
Annotation score2
Binding affinityMOAD: Ki=20nM
PDBbind-CN: -logKd/Ki=7.70,Ki=20nM
Enzymatic activity
Catalytic site (original residue number in PDB) H42 H44 H226 E229 H253 D310
Catalytic site (residue number reindexed from 1) H36 H38 H220 E223 H247 D304
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:3ewc, PDBe:3ewc, PDBj:3ewc
PDBsum3ewc
PubMed19728741
UniProtA5KE01|ADA_PLAVS Adenosine deaminase (Gene Name=ADA)

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