Structure of PDB 4dae Chain A Binding Site BS01

Receptor Information
>4dae Chain A (length=232) Species: 1423 (Bacillus subtilis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MSVHIGAEKGQIADTVLLPGDPLRAKFIAETYLENVECYNEVRGMYGFTG
TYKGKKISVQGTGMGVPSISIYVNELIQSYDVQNLIRVGSCGAIRKDVKV
RDVILAMTSSTDSQMNRVAFGSVDFAPCADFELLKNAYDAAKDKGVPVTV
GSVFTADQFYNDDSQIEKLAKYGVLGVEMETTALYTLAAKHGRKALSILT
VSDHVLTGEETTAEERQTTFHDMIDVALHSVS
Ligand information
Ligand ID6CR
InChIInChI=1S/C10H12ClN5O4/c11-7-4-8(15-10(12)14-7)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
InChIKeyTXWHPSZYRUHEGT-UUOKFMHZSA-N
SMILES
SoftwareSMILES
CACTVS 3.370Nc1nc(Cl)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
OpenEye OEToolkits 1.7.6c1nc2c(n1C3C(C(C(O3)CO)O)O)nc(nc2Cl)N
OpenEye OEToolkits 1.7.6c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)nc(nc2Cl)N
CACTVS 3.370Nc1nc(Cl)c2ncn([CH]3O[CH](CO)[CH](O)[CH]3O)c2n1
ACDLabs 12.01Clc3nc(nc1c3ncn1C2OC(C(O)C2O)CO)N
FormulaC10 H12 Cl N5 O4
Name6-chloro-9-(beta-D-ribofuranosyl)-9H-purin-2-amine
ChEMBLCHEMBL244169
DrugBank
ZINCZINC000003861763
PDB chain4dae Chain A Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4dae Insights into phosphate cooperativity and influence of substrate modifications on binding and catalysis of hexameric purine nucleoside phosphorylases.
Resolution2.35 Å
Binding residue
(original residue number in PDB)		M64 S90 C91 G92 F159 E178 M179 E180 S202
Binding residue
(residue number reindexed from 1)		M64 S90 C91 G92 F159 E178 M179 E180 S202
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) H4 G20 R24 R43 E75 R87 S90 S202 D203 V205 R216
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:4dae, PDBe:4dae, PDBj:4dae
PDBsum4dae
PubMed22957058
UniProtO34925|DEOD_BACSU Purine nucleoside phosphorylase DeoD-type (Gene Name=deoD)

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