Structure of PDB 4f0r Chain A Binding Site BS02

Receptor Information
>4f0r Chain A (length=436) 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
WVKGRALMRERKLTTLDESDLKARAGDWRNRILAKE
Ligand information
Ligand IDMTA
InChIInChI=1S/C11H15N5O3S/c1-20-2-5-7(17)8(18)11(19-5)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17-18H,2H2,1H3,(H2,12,13,14)/t5-,7-,8-,11-/m1/s1
InChIKeyWUUGFSXJNOTRMR-IOSLPCCCSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CSCC1C(C(C(O1)n2cnc3c2ncnc3N)O)O
CACTVS 3.341CSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23
ACDLabs 10.04n2c1c(ncnc1n(c2)C3OC(C(O)C3O)CSC)N
CACTVS 3.341CSC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23
OpenEye OEToolkits 1.5.0CSC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O
FormulaC11 H15 N5 O3 S
Name5'-DEOXY-5'-METHYLTHIOADENOSINE
ChEMBLCHEMBL277041
DrugBankDB02282
ZINCZINC000004228245
PDB chain4f0r Chain A Residue 503 [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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PDB4f0r Crystal structure of an adenosine deaminase homolog from Chromobacterium violaceum (target NYSGRC-019589) bound Zn and 5'-Methylthioadenosine (unproductive complex)
Resolution1.8 Å
Binding residue
(original residue number in PDB)		H72 W96 E99 F132 S153 F157 H192
Binding residue
(residue number reindexed from 1)		H68 W92 E95 F128 S149 F153 H188
Annotation score5
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:4f0r, PDBe:4f0r, PDBj:4f0r
PDBsum4f0r
PubMed
UniProtQ7NZ90

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