Structure of PDB 4dan Chain B Binding Site BS02

Receptor Information
>4dan Chain B (length=231) Species: 1423 (Bacillus subtilis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SVHIGAEKGQIADTVLLPGDPLRAKFIAETYLENVECYNEVRGMYGFTGT
YKGKKISVQGTGMGVPSISIYVNELIQSYDVQNLIRVGSCGAIRKDVKVR
DVILAMTSSTDSQMNRVAFGSVDFAPCADFELLKNAYDAAKDKGVPVTVG
SVFTADQFYNDDSQIEKLAKYGVLGVEMETTALYTLAAKHGRKALSILTV
SDHVLTGEETTAEERQTTFHDMIDVALHSVS
Ligand information
Ligand ID2FA
InChIInChI=1S/C10H12FN5O4/c11-10-14-7(12)4-8(15-10)16(2-13-4)9-6(19)5(18)3(1-17)20-9/h2-3,5-6,9,17-19H,1H2,(H2,12,14,15)/t3-,5-,6-,9-/m1/s1
InChIKeyHBUBKKRHXORPQB-UUOKFMHZSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04Fc1nc(c2ncn(c2n1)C3OC(C(O)C3O)CO)N
OpenEye OEToolkits 1.5.0c1nc2c(nc(nc2n1C3C(C(C(O3)CO)O)O)F)N
CACTVS 3.341Nc1nc(F)nc2n(cnc12)[CH]3O[CH](CO)[CH](O)[CH]3O
CACTVS 3.341Nc1nc(F)nc2n(cnc12)[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.5.0c1nc2c(nc(nc2n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)F)N
FormulaC10 H12 F N5 O4
Name2-(6-AMINO-2-FLUORO-PURIN-9-YL)-5-HYDROXYMETHYL-TETRAHYDRO-FURAN-3,4-DIOL;
2-FLUOROADENOSINE
ChEMBLCHEMBL290077
DrugBankDB04441
ZINCZINC000003875977
PDB chain4dan Chain B Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4dan Insights into phosphate cooperativity and influence of substrate modifications on binding and catalysis of hexameric purine nucleoside phosphorylases.
Resolution2.56 Å
Binding residue
(original residue number in PDB)		S90 F159 E178 M179 E180 S202
Binding residue
(residue number reindexed from 1)		S89 F158 E177 M178 E179 S201
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) H4 G20 R24 R43 E75 R87 S90 S202 D203 V205 R216
Catalytic site (residue number reindexed from 1) H3 G19 R23 R42 E74 R86 S89 S201 D202 V204 R215
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
GO:0016763 pentosyltransferase activity
Biological Process
GO:0006139 nucleobase-containing compound metabolic process
GO:0006152 purine nucleoside catabolic process
GO:0009116 nucleoside metabolic process
GO:0009164 nucleoside catabolic process
GO:0042278 purine nucleoside 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:4dan, PDBe:4dan, PDBj:4dan
PDBsum4dan
PubMed22957058
UniProtO34925|DEOD_BACSU Purine nucleoside phosphorylase DeoD-type (Gene Name=deoD)

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