Structure of PDB 8bzp Chain A Binding Site BS01

Receptor Information
>8bzp Chain A (length=350) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NQFYSVEVGDSTFTVLKRYQNLKPIGSGAQGIVCAAYDAVLDRNVAIKKL
SRPFQNQTHAKRAYRELVLMKCVNHKNIISLLNVFTPQKTLEEFQDVYLV
MELMDANLCQVIQMELDHERMSYLLYQMLCGIKHLHSAGIIHRDLKPSNI
VVKSDCTLKILDFGLARTSFMMTPVTRYYRAPEVILGMGYKENVDIWSVG
CIMGEMVRHKILFPGRDYIDQWNKVIEQLGTPCPEFMKKLQPTVRNYVEN
RPKYAGLTFPKLFPDSLFPADSEHNKLKASQARDLLSKMLVIDPAKRISV
DDALQHPYINVWYDPAEVEAPPPQIYDKQLDEREHTIEEWKELIYKEVMN
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 A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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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)		S72 V78 A91 K93 M146 M149 L206
Binding residue
(residue number reindexed from 1)		S27 V33 A46 K48 M101 M104 L161
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
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Biological Process
External links
PDB RCSB:8bzp, PDBe:8bzp, PDBj:8bzp
PDBsum8bzp
PubMed37487500
UniProtP53779|MK10_HUMAN Mitogen-activated protein kinase 10 (Gene Name=MAPK10)

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