Structure of PDB 8p3r Chain B Binding Site BS01

Receptor Information
>8p3r Chain B (length=175) Species: 2336 (Thermotoga maritima) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VPISFVFNRFPRMVRDLAKKMNKEVNFIMRGEDTELDRTFVEEIGEPLLH
LLRNAIDHGIEPKEERIAKGKPPIGTLILSARHEGNNVVIEVEDDGRGID
KEKIIRKAIEKGLIDESKAATLSDQEILNFLFVPGFSTGVGMDVVKNVVE
SLNGSISIESEKDKGTKVTIRLPLT
Ligand information
Ligand IDWUT
InChIInChI=1S/C5H4N4/c1-4-5(8-2-6-1)9-3-7-4/h1-3H,(H,6,7,8,9)
InChIKeyKDCGOANMDULRCW-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1c2c([nH]cn2)ncn1
CACTVS 3.385[nH]1cnc2cncnc12
FormulaC5 H4 N4
Name9~{H}-purine
ChEMBL
DrugBank
ZINC
PDB chain8p3r Chain B Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8p3r Structure of the Histidine Kinase CheA ATP-Binding domain in complex with compound ODDHK4
Resolution1.9 Å
Binding residue
(original residue number in PDB)		H62 G63 D98 I103 T180
Binding residue
(residue number reindexed from 1)		H58 G59 D94 I99 T166
Annotation score1
Enzymatic activity
Enzyme Commision number 2.7.13.3: histidine kinase.
External links
PDB RCSB:8p3r, PDBe:8p3r, PDBj:8p3r
PDBsum8p3r
PubMed
UniProtQ56310|CHEA_THEMA Chemotaxis protein CheA (Gene Name=cheA)

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