Structure of PDB 8bzp Chain A Binding Site BS02

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 IDC15
InChIInChI=1S/C17H37NO3S/c1-4-5-6-7-8-9-10-11-12-13-15-18(2,3)16-14-17-22(19,20)21/h4-17H2,1-3H3/p+1
InChIKeyIZWSFJTYBVKZNK-UHFFFAOYSA-O
SMILES
SoftwareSMILES
ACDLabs 10.04O=S(=O)(O)CCC[N+](C)(CCCCCCCCCCCC)C
OpenEye OEToolkits 1.5.0CCCCCCCCCCCC[N+](C)(C)CCCS(=O)(=O)O
CACTVS 3.341CCCCCCCCCCCC[N+](C)(C)CCC[S](O)(=O)=O
FormulaC17 H38 N O3 S
NameN-DODECYL-N,N-DIMETHYL-3-AMMONIO-1-PROPANESULFONATE
ChEMBL
DrugBankDB02643
ZINCZINC000014880434
PDB chain8bzp Chain A Residue 512 [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)		S217 G237 G239 V294
Binding residue
(residue number reindexed from 1)		S169 G187 G189 V244
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

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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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