Structure of PDB 8p59 Chain B Binding Site BS01

Receptor Information
>8p59 Chain B (length=172) Species: 2336 (Thermotoga maritima) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VPISFVFNRFPRMVRDLAKKMNKEVNFIMRGEDTELDRTFVEEIGEPLLH
LLRNAIDHGIEPKEERIAKGKPPIGTLILSARHEGNNVVIEVEDDGRGID
KEKIIRKAIEKGLIDESKAATLSDQEILNFLFVPGFSGMDVVKNVVESLN
GSISIESEKDKGTKVTIRLPLT
Ligand information
Ligand IDWZF
InChIInChI=1S/C16H15N3O/c17-16-18-11-13-6-7-14(10-15(13)19-16)20-9-8-12-4-2-1-3-5-12/h1-7,10-11H,8-9H2,(H2,17,18,19)
InChIKeyOERLCDQFGMSRQW-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Nc1ncc2ccc(OCCc3ccccc3)cc2n1
OpenEye OEToolkits 2.0.7c1ccc(cc1)CCOc2ccc3cnc(nc3c2)N
FormulaC16 H15 N3 O
Name7-(2-phenylethoxy)quinazolin-2-amine
ChEMBL
DrugBank
ZINC
PDB chain8p59 Chain B Residue 201 [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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PDB8p59 Structure of the Histidine Kinase CheA ATP-Binding domain in complex with compound QUI-SV-333
Resolution1.8 Å
Binding residue
(original residue number in PDB)		H54 N58 H62 G63 G102 I103 S141 G155 M156 T180
Binding residue
(residue number reindexed from 1)		H50 N54 H58 G59 G98 I99 S137 G138 M139 T163
Annotation score1
Enzymatic activity
Enzyme Commision number 2.7.13.3: histidine kinase.
External links
PDB RCSB:8p59, PDBe:8p59, PDBj:8p59
PDBsum8p59
PubMed
UniProtQ56310|CHEA_THEMA Chemotaxis protein CheA (Gene Name=cheA)

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