Structure of PDB 1wet Chain A Binding Site BS02

Receptor Information
>1wet Chain A (length=338) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TIKDVAKRANVSTTTVSHVINKTRFVAEETRNAVWAAIKELHYSPSAVAR
SLKVNHTKSIGLLATSSEAAYFAEIIEAVEKNCFQKGYTLILGNAWNNLE
KQRAYLSMMAQKRVDGLLVMCSEYPEPLLAMLEEYRHIPMVVMDWGEAKA
DFTDAVIDNAFEGGYMAGRYLIERGHREIGVIPGPLERNTGAGRLAGFMK
AMEEAMIKVPESWIVQGDFEPESGYRAMQQILSQPHRPTAVFCGGDIMAM
GALCAADEMGLRVPQDVSLIGYDNVRNARYFTPALTTIHQPKDSLGETAF
NMLLDRIVNKREEPQSIEVHPRLIERRSVADGPFRDYR
Ligand information
Ligand IDGUN
InChIInChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)
InChIKeyUYTPUPDQBNUYGX-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341NC1=Nc2[nH]cnc2C(=O)N1
ACDLabs 10.04O=C1c2ncnc2N=C(N1)N
OpenEye OEToolkits 1.5.0c1[nH]c2c(n1)C(=O)NC(=N2)N
FormulaC5 H5 N5 O
NameGUANINE
ChEMBLCHEMBL219568
DrugBankDB02377
ZINCZINC000000895129
PDB chain1wet Chain A Residue 599 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1wet The X-ray structure of the PurR-guanine-purF operator complex reveals the contributions of complementary electrostatic surfaces and a water-mediated hydrogen bond to corepressor specificity and binding affinity.
Resolution2.6 Å
Binding residue
(original residue number in PDB)		Y73 F74 R190 T192 R196 F221 D275
Binding residue
(residue number reindexed from 1)		Y71 F72 R188 T190 R194 F219 D273
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0000976 transcription cis-regulatory region binding
GO:0001217 DNA-binding transcription repressor activity
GO:0002057 guanine binding
GO:0003677 DNA binding
GO:0003700 DNA-binding transcription factor activity
GO:0005515 protein binding
GO:0042803 protein homodimerization activity
Biological Process
GO:0006164 purine nucleotide biosynthetic process
GO:0006355 regulation of DNA-templated transcription
GO:0045892 negative regulation of DNA-templated transcription
GO:1900372 negative regulation of purine nucleotide biosynthetic 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:1wet, PDBe:1wet, PDBj:1wet
PDBsum1wet
PubMed9278422
UniProtP0ACP7|PURR_ECOLI HTH-type transcriptional repressor PurR (Gene Name=purR)

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