Structure of PDB 8bzp Chain B Binding Site BS01

Receptor Information
>8bzp Chain B (length=326) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QFYSVEVSTFTVLKRYQNLKPIQGIVCAAYDAVLDRNVAIKKLSRPFQNQ
THAKRAYRELVLMKCVNHKNIISLLNVFTPQKTLEEFQDVYLVMELMDAN
LCQVIQMELDHERMSYLLYQMLCGIKHLHSAGIIHRDLKPSNIVVKSDCT
LKILDFGLTRYYRAPEVILGMGYKENVDIWSVGCIMGEMVRHKILFPGRD
YIDQWNKVIEQLGTPCPEFMKKLQPTVRNYVENRPKYAGLTFPKLFPDSL
FPADSEHNKLKASQARDLLSKMLVIDPAKRISVDDALQHPYINVWYDPAE
VEAPPPQIREHTIEEWKELIYKEVMN
Ligand information
Ligand IDSWM
InChIInChI=1S/C9H5BrF2N4OS/c10-9(11,12)7(17)14-8-16-15-6(18-8)5-1-3-13-4-2-5/h1-4H,(H,14,16,17)
InChIKeyQJBZKGIEISLBPK-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cnccc1c2nnc(s2)NC(=O)C(F)(F)Br
CACTVS 3.385FC(F)(Br)C(=O)Nc1sc(nn1)c2ccncc2
FormulaC9 H5 Br F2 N4 O S
Name2-bromanyl-2,2-bis(fluoranyl)-~{N}-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)ethanamide
ChEMBL
DrugBank
ZINC
PDB chain8bzp Chain B Residue 502 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB8bzp Principles and Applications of CF 2 X Moieties as Unconventional Halogen Bond Donors in Medicinal Chemistry, Chemical Biology, and Drug Discovery.
Resolution1.86 Å
Binding residue
(original residue number in PDB)		V78 A91 M149 L206
Binding residue
(residue number reindexed from 1)		V26 A39 M97 L154
Annotation score1
Enzymatic activity
Enzyme Commision number 2.7.11.24: mitogen-activated protein kinase.
Gene Ontology
Molecular Function
GO:0004672 protein kinase activity
GO:0004707 MAP kinase activity
GO:0005524 ATP binding
Biological Process
GO:0006468 protein phosphorylation

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:8bzp, PDBe:8bzp, PDBj:8bzp
PDBsum8bzp
PubMed37487500
UniProtP53779|MK10_HUMAN Mitogen-activated protein kinase 10 (Gene Name=MAPK10)

[Back to BioLiP]