Structure of PDB 1jdt Chain B Binding Site BS02

Receptor Information
>1jdt Chain B (length=231) Species: 2287 (Saccharolobus solfataricus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NPVHILAKKGEVAERVLVVGDPGRARLLSTLLQNPKLTNENRGFLVYTGK
YNGETVSIATHGIGGPSIAIVLEELAMLGANVFIRYGTTGALVPYINLGE
YIIVTGASYNQGGLFYQYLRDNACVASTPDFELTNKLVTSFSKRNLKYYV
GNVFSSDAFYAEDEEFVKKWSSRGNIAVEMECATLFTLSKVKGWKSATVL
VVSDNLAKITKEELEKSVMDGAKAVLDTLTS
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 chain1jdt Chain B Residue 2260 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1jdt Three-dimensional structure of a hyperthermophilic 5'-deoxy-5'-methylthioadenosine phosphorylase from Sulfolobus solfataricus.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		T89 T90 F160 E163 V179 E180 M181 E182 D205
Binding residue
(residue number reindexed from 1)		T88 T89 F159 E162 V178 E179 M180 E181 D204
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) H5 G21 R25 R43 E75 R86 T89 S204 D205 L207 L219
Catalytic site (residue number reindexed from 1) H4 G20 R24 R42 E74 R85 T88 S203 D204 L206 L214
Enzyme Commision number 2.4.2.1: purine-nucleoside phosphorylase.
2.4.2.28: S-methyl-5'-thioadenosine phosphorylase.
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0016757 glycosyltransferase activity
GO:0016763 pentosyltransferase activity
GO:0017061 S-methyl-5-thioadenosine phosphorylase activity
Biological Process
GO:0009116 nucleoside metabolic process
GO:0009164 nucleoside catabolic 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:1jdt, PDBe:1jdt, PDBj:1jdt
PDBsum1jdt
PubMed11489901
UniProtP50389|PNPH_SACS2 Purine nucleoside phosphorylase (Gene Name=SSO2706)

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