Structure of PDB 2a8y Chain I Binding Site BS01

Receptor Information
>2a8y Chain I (length=263) Species: 2287 (Saccharolobus solfataricus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MIEQNEKASIGIIGGSGLYDPGIFSESKEIKVYTPYGQPSDFITIGKIGN
KSVAFLPRHGRGHRIPPHKINYRANIWALKELGVRWVISVSAVGSLRMDY
KLGDFVIPDQFIDMTKNREYSFFDGPVVAHVSMADPFCNSLRKLAIETAK
ELNIKTHESGTYICIEGPRFSTRAESRTWREVYKADIIGMTLVPEVNLAC
EAQMCYATIAMVTDYDVFAEIPVTAEEVTRVMAENTEKAKKLLYALIQKL
PEKPCNSLKTALV
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 chain2a8y Chain I Residue 4027 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2a8y The crystal structure of 5'-deoxy-5'-methylthioadenosine phosphorylase II from Sulfolobus solfataricus, a thermophilic enzyme stabilized by intramolecular disulfide bonds.
Resolution1.45 Å
Binding residue
(original residue number in PDB)		V93 G94 F170 I188 M190 D214 A225 V228
Binding residue
(residue number reindexed from 1)		V93 G94 F170 I188 M190 D214 A225 V228
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) S16 P39 H63 I65 P66 A92 M190 T191 D214 D216 A225
Catalytic site (residue number reindexed from 1) S16 P39 H63 I65 P66 A92 M190 T191 D214 D216 A225
Enzyme Commision number 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:0006166 purine ribonucleoside salvage
GO:0009116 nucleoside metabolic process
GO:0019509 L-methionine salvage from methylthioadenosine
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:2a8y, PDBe:2a8y, PDBj:2a8y
PDBsum2a8y
PubMed16414070
UniProtQ97W94|MTAP_SACS2 S-methyl-5'-thioadenosine phosphorylase (Gene Name=mtnP)

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