Structure of PDB 1p4a Chain B Binding Site BS01

Receptor Information
>1p4a Chain B (length=268) Species: 1423 (Bacillus subtilis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KFRRSGRLVDLTNYLLTHPHELIPLTFFSERYESAKSSISEDLTIIKQTF
EQQGIGTLLTVPGAAGGVKYIPKMKQAEAEEFVQTLGQSLANPERILPGG
YVYLTDILGKPSVLSKVGKLFASVFAEREIDVVMTVATKGIPLAYAAASY
LNVPVVIVRKDEGSTVSINYVSGSSNRIQTMSLAKRSMKTGSNVLIIDDF
MKAGGTINGMINLLDEFNANVAGIGVLVEAEGVDERLVDEYMSLLTLSTI
NMKEKSIEIQNGNFLRFF
Ligand information
Ligand IDPCP
InChIInChI=1S/C6H15O13P3/c7-5-3(2-17-20(9,10)11)1-4(6(5)8)18-22(15,16)19-21(12,13)14/h3-8H,1-2H2,(H,15,16)(H2,9,10,11)(H2,12,13,14)/t3-,4+,5-,6+/m1/s1
InChIKeyOICBXEWBKALHHB-MOJAZDJTSA-N
SMILES
SoftwareSMILES
CACTVS 3.341O[C@H]1[C@@H](O)[C@H](C[C@@H]1CO[P](O)(O)=O)O[P@@](O)(=O)O[P](O)(O)=O
OpenEye OEToolkits 1.5.0C1C(C(C(C1OP(=O)(O)OP(=O)(O)O)O)O)COP(=O)(O)O
OpenEye OEToolkits 1.5.0C1[C@@H]([C@H]([C@H]([C@H]1O[P@](=O)(O)OP(=O)(O)O)O)O)COP(=O)(O)O
CACTVS 3.341O[CH]1[CH](O)[CH](C[CH]1CO[P](O)(O)=O)O[P](O)(=O)O[P](O)(O)=O
ACDLabs 10.04O=P(OC1CC(C(O)C1O)COP(=O)(O)O)(O)OP(=O)(O)O
FormulaC6 H15 O13 P3
Name1-ALPHA-PYROPHOSPHORYL-2-ALPHA,3-ALPHA-DIHYDROXY-4-BETA-CYCLOPENTANE-METHANOL-5-PHOSPHATE;
CARBOXYLIC PRPP;
CPRPP
ChEMBL
DrugBankDB03942
ZINCZINC000012504044
PDB chain1p4a Chain B Residue 605 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB1p4a Functional dissection of the Bacillus subtilis pur operator site.
Resolution2.22 Å
Binding residue
(original residue number in PDB)		A138 T139 K140 K161 G178 D203 D204 F205 M206 K207 A208 G209 G210 T211
Binding residue
(residue number reindexed from 1)		A137 T138 K139 K160 G173 D198 D199 F200 M201 K202 A203 G204 G205 T206
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Biological Process
GO:0006355 regulation of DNA-templated transcription
GO:0045892 negative regulation of DNA-templated transcription
GO:0045982 negative regulation of purine nucleobase metabolic process

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Molecular Function
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Biological Process
External links
PDB RCSB:1p4a, PDBe:1p4a, PDBj:1p4a
PDBsum1p4a
PubMed12837784
UniProtP37551|PURR_BACSU Pur operon repressor (Gene Name=purR)

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