Structure of PDB 8swt Chain B Binding Site BS01

Receptor Information
>8swt Chain B (length=273) Species: 272559 (Bacteroides fragilis NCTC 9343) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SMMAMLEKIQETAAFLKGKMHTSPETAIILGTGLGSLANEITEKYEIKYE
DIPNFPVSTVEGHSGKLIFGKLGNKEIMAMQGRFHYYEGYSMKEVTFPVR
VMRELGIKTLFVSNASGGTNPEFEIGDLMIITDHINYFPEHPLRGKNIPY
GPRFPDMSEAYDKELIRKADAIAAEKGIKVQHGIYIGTQGPTFETPAEYK
LFHILGADAVGMSTVPEVIVANHCGIKVFGISVVTDLGVEGKIVEVSHEE
VQKAADAAQPKMTTIMRELINRA
Ligand information
Ligand IDIMH
InChIInChI=1S/C11H14N4O4/c16-2-5-9(17)10(18)7(15-5)4-1-12-8-6(4)13-3-14-11(8)19/h1,3,5,7,9-10,12,15-18H,2H2,(H,13,14,19)/t5-,7+,9-,10+/m1/s1
InChIKeyIWKXDMQDITUYRK-KUBHLMPHSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1c(c2c([nH]1)C(=O)NC=N2)C3C(C(C(N3)CO)O)O
CACTVS 3.385OC[C@H]1N[C@H]([C@H](O)[C@@H]1O)c2c[nH]c3C(=O)NC=Nc23
ACDLabs 12.01OC1C(NC(CO)C1O)c1c[NH]c2c1N=CNC2=O
OpenEye OEToolkits 2.0.7c1c(c2c([nH]1)C(=O)NC=N2)[C@H]3[C@@H]([C@@H]([C@H](N3)CO)O)O
CACTVS 3.385OC[CH]1N[CH]([CH](O)[CH]1O)c2c[nH]c3C(=O)NC=Nc23
FormulaC11 H14 N4 O4
Name1,4-DIDEOXY-4-AZA-1-(S)-(9-DEAZAHYPOXANTHIN-9-YL)-D-RIBITOL;
Forodesine;
Immucillin H
ChEMBLCHEMBL218291
DrugBankDB06185
ZINCZINC000013492899
PDB chain8swt Chain B Residue 300 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8swt Phosphate Binding in PNP Alters Transition-State Analogue Affinity and Subunit Cooperativity.
Resolution1.66 Å
Binding residue
(original residue number in PDB)		H84 Y86 A114 S115 G116 F192 E193 G210 M211 D235 H247
Binding residue
(residue number reindexed from 1)		H85 Y87 A115 S116 G117 F193 E194 G211 M212 D236 H248
Annotation score1
Enzymatic activity
Enzyme Commision number 2.4.2.1: purine-nucleoside phosphorylase.
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0004731 purine-nucleoside phosphorylase activity
GO:0016757 glycosyltransferase activity
Biological Process
GO:0006139 nucleobase-containing compound metabolic process
GO:0009116 nucleoside metabolic process
Cellular Component
GO:0005737 cytoplasm

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:8swt, PDBe:8swt, PDBj:8swt
PDBsum8swt
PubMed37812583
UniProtQ5LAA3

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