Structure of PDB 4f0s Chain A Binding Site BS02

Receptor Information
>4f0s Chain A (length=434) Species: 243365 (Chromobacterium violaceum ATCC 12472) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RYEKIISARWIITVETDGEVLENHAIAIRDGKIAAIIPAADAAGLEADER
LELPDHVLMPGLINLHGHSAMSLLRGLADDKALMDWLTNYIWPTEGKHVH
DDFVFDGSLLAMGEMIRGGTTTINDMYFYNAAVARAGLASGMRTFVGCSI
LEFPTNYASNADDYIAKGMAERSQFLGEDLLTFTLAPHAPYTVSDDTFRK
VVTLAEQEDMLIHCHIHETADEVNNSVKEHGQRPLARLQRLGLLSPRLVA
AHMVHLNDAEVELAARHGLSTAHNPASNMKLASGISPVSKLMDAGVAVGI
GTDGAASNNKLDMLAETRLAALLAKVGTLDPTSVPAAAAIRMATLNGARA
LGIADKVGSVKVGKQADLIALDLAQLETAPAFDPISHVVYAAGREQVSHV
WVKGRALMRERKLTTLDESDLKARAGDWRNRILA
Ligand information
Ligand IDNOS
InChIInChI=1S/C10H12N4O5/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18/h2-4,6-7,10,15-17H,1H2,(H,11,12,18)/t4-,6-,7-,10-/m1/s1
InChIKeyUGQMRVRMYYASKQ-KQYNXXCUSA-N
SMILES
SoftwareSMILES
CACTVS 3.385OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3C(=O)NC=Nc23
CACTVS 3.385OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3C(=O)NC=Nc23
OpenEye OEToolkits 2.0.6c1nc2c(n1C3C(C(C(O3)CO)O)O)N=CNC2=O
OpenEye OEToolkits 2.0.6c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N=CNC2=O
FormulaC10 H12 N4 O5
NameINOSINE
ChEMBLCHEMBL1556
DrugBankDB04335
ZINCZINC000008855117
PDB chain4f0s Chain A Residue 502 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB4f0s Crystal structure of an adenosine deaminase homolog from Chromobacterium violaceum (target NYSGRC-019589) with bound inosine.
Resolution1.851 Å
Binding residue
(original residue number in PDB)		R353 G356 A358 D359
Binding residue
(residue number reindexed from 1)		R349 G352 A354 D355
Annotation score3
Enzymatic activity
Enzyme Commision number 3.5.4.28: S-adenosylhomocysteine deaminase.
3.5.4.31: S-methyl-5'-thioadenosine deaminase.
Gene Ontology
Molecular Function
GO:0004000 adenosine deaminase activity
GO:0016787 hydrolase activity
GO:0016810 hydrolase activity, acting on carbon-nitrogen (but not peptide) bonds
GO:0016814 hydrolase activity, acting on carbon-nitrogen (but not peptide) bonds, in cyclic amidines
GO:0019239 deaminase activity
GO:0046872 metal ion binding
GO:0050270 S-adenosylhomocysteine deaminase activity
GO:0090614 5'-methylthioadenosine deaminase activity

View graph for
Molecular Function
External links
PDB RCSB:4f0s, PDBe:4f0s, PDBj:4f0s
PDBsum4f0s
PubMed
UniProtQ7NZ90

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