Structure of PDB 1je1 Chain F Binding Site BS02

Receptor Information
>1je1 Chain F (length=234) Species: 2287 (Saccharolobus solfataricus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PVHILAKKGEVAERVLVVGDPGRARLLSTLLQNPKLTNENRGFLVYTGKY
NGETVSIATHGIGGPSIAIVLEELAMLGANVFIRYGTTGALVPYINLGEY
IIVTGASYNQGGLFYQYLRDNACVASTPDFELTNKLVTSFSKRNLKYYVG
NVFSSDAFYAEDEEFVKKWSSRGNIAVEMECATLFTLSKVKGWKSATVLV
VSDNLAKGGIWITKEELEKSVMDGAKAVLDTLTS
Ligand information
Ligand IDGMP
InChIInChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1
InChIKeyNYHBQMYGNKIUIF-UUOKFMHZSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.5c1nc2c(n1C3C(C(C(O3)CO)O)O)N=C(NC2=O)N
CACTVS 3.385NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O
ACDLabs 10.04O=C1c2ncn(c2N=C(N)N1)C3OC(C(O)C3O)CO
OpenEye OEToolkits 1.7.5c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N=C(NC2=O)N
CACTVS 3.385NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO)[CH](O)[CH]3O
FormulaC10 H13 N5 O5
NameGUANOSINE
ChEMBLCHEMBL375655
DrugBankDB02857
ZINCZINC000001550030
PDB chain1je1 Chain F Residue 6260 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1je1 Three-dimensional structure of a hyperthermophilic 5'-deoxy-5'-methylthioadenosine phosphorylase from Sulfolobus solfataricus.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		T89 T90 G91 F160 E163 E180 M181 E182
Binding residue
(residue number reindexed from 1)		T87 T88 G89 F158 E161 E178 M179 E180
Annotation score1
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) H3 G19 R23 R41 E73 R84 T87 S202 D203 L205 L217
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:1je1, PDBe:1je1, PDBj:1je1
PDBsum1je1
PubMed11489901
UniProtP50389|PNPH_SACS2 Purine nucleoside phosphorylase (Gene Name=SSO2706)

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