Structure of PDB 2mas Chain C Binding Site BS02

Receptor Information
>2mas Chain C (length=313) Species: 5656 (Crithidia fasciculata) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AKKIILDCDPGLDDAVAILLAHGNPEIELLAITTVVGNQTLAKVTRNAQL
VADIAGITGVPIAAGCDKPLVRKIMTAGHIHGESGMGTVAYPAEFKNKVD
ERHAVNLIIDLVMSHEPKTITLVPTGGLTNIAMAARLEPRIVDRVKEVVL
MGGGYHEGNATSVAEFNIIIDPEAAHIVFNESWQVTMVGLDLTHQALATP
PILQRVKEVDTNPARFMLEIMDYYTKIYQSNRYMAAAAVHDPCAVAYVID
PSVMTTERVPVDIELTGKLTLGMTVADFRNPRPEHCHTQVAVKLDFEKFW
GLVLDALERIGDP
Ligand information
Ligand IDPIR
InChIInChI=1S/C11H16N2O3/c12-7-3-1-6(2-4-7)9-11(16)10(15)8(5-14)13-9/h1-4,8-11,13-16H,5,12H2/t8-,9+,10-,11+/m1/s1
InChIKeySQENVZNKXLCDLF-YTWAJWBKSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc(ccc1C2C(C(C(N2)CO)O)O)N
OpenEye OEToolkits 1.5.0c1cc(ccc1[C@H]2[C@@H]([C@@H]([C@H](N2)CO)O)O)N
CACTVS 3.341Nc1ccc(cc1)[C@@H]2N[C@H](CO)[C@@H](O)[C@H]2O
CACTVS 3.341Nc1ccc(cc1)[CH]2N[CH](CO)[CH](O)[CH]2O
ACDLabs 10.04OC2C(c1ccc(N)cc1)NC(CO)C2O
FormulaC11 H16 N2 O3
Name2-(4-AMINO-PHENYL)-5-HYDROXYMETHYL-PYRROLIDINE-3,4-DIOL
ChEMBL
DrugBank
ZINCZINC000005933433
PDB chain2mas Chain C Residue 400 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2mas Trypanosomal nucleoside hydrolase. A novel mechanism from the structure with a transition-state inhibitor.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		D14 N39 I81 H82 M152 E166 N168 D242
Binding residue
(residue number reindexed from 1)		D13 N38 I80 H81 M151 E165 N167 D241
Annotation score1
Binding affinityMOAD: Kd=30nM
Enzymatic activity
Catalytic site (original residue number in PDB) D10 D15 N39 I75 T126 F167 N168 H241 D242
Catalytic site (residue number reindexed from 1) D9 D14 N38 I74 T125 F166 N167 H240 D241
Enzyme Commision number 3.2.2.2: inosine nucleosidase.
3.2.2.3: uridine nucleosidase.
Gene Ontology
Molecular Function
GO:0008477 purine nucleosidase activity
GO:0016798 hydrolase activity, acting on glycosyl bonds
GO:0016799 hydrolase activity, hydrolyzing N-glycosyl compounds
GO:0045437 uridine nucleosidase activity
GO:0046872 metal ion binding
GO:0047724 inosine nucleosidase activity
Biological Process
GO:0006139 nucleobase-containing compound metabolic process
GO:0006152 purine nucleoside catabolic process
GO:0009117 nucleotide metabolic process
Cellular Component
GO:0005829 cytosol

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:2mas, PDBe:2mas, PDBj:2mas
PDBsum2mas
PubMed9572842
UniProtQ27546|IUNH_CRIFA Inosine-uridine preferring nucleoside hydrolase (Gene Name=IUNH)

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