Structure of PDB 7jut Chain C Binding Site BS02

Receptor Information
>7jut Chain C (length=303) Species: 9986 (Oryctolagus cuniculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ELDEQQRKRLEAFLTQKQKVGELKDDDFEKISELVVFKVSHKPSGLVMAR
KLIHLEIKPAIRNQIIRELQVLHECNSPYIVGFYGAFYSDGEISICMEHM
DGGSLDQVLKKAGRIPEQILGKVSIAVIKGLTYLREKHKIMHRDVKPSNI
LVNSRGEIKLCDFGVSGQLIDSMANSFVGTRSYMSPERLQGTHYSVQSDI
WSMGLSLVEMAVGRYPIPPPDAKELELMFPMAIFELLDYIVNEPPPKLPS
AVFSLEFQDFVNKCLIKNPAERADLKQLMVHAFIKRSDAEEVDFAGWLCS
TIG
Ligand information
Ligand ID3EW
InChIInChI=1S/C17H15BrClFN4O3/c1-24-8-21-16-13(24)7-10(17(26)23-27-5-4-25)15(14(16)20)22-12-3-2-9(18)6-11(12)19/h2-3,6-8,22,25H,4-5H2,1H3,(H,23,26)
InChIKeyCYOHGALHFOKKQC-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01Brc1ccc(c(Cl)c1)Nc2c(F)c3ncn(c3cc2C(=O)NOCCO)C
OpenEye OEToolkits 1.9.2Cn1cnc2c1cc(c(c2F)Nc3ccc(cc3Cl)Br)C(=O)NOCCO
CACTVS 3.385Cn1cnc2c(F)c(Nc3ccc(Br)cc3Cl)c(cc12)C(=O)NOCCO
FormulaC17 H15 Br Cl F N4 O3
Name5-[(4-bromo-2-chlorophenyl)amino]-4-fluoro-N-(2-hydroxyethoxy)-1-methyl-1H-benzimidazole-6-carboxamide
ChEMBLCHEMBL1614701
DrugBankDB11689
ZINCZINC000031773258
PDB chain7jut Chain C Residue 402 [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]
PDB7jut Structural basis for the action of the drug trametinib at KSR-bound MEK.
Resolution3.09 Å
Binding residue
(original residue number in PDB)		K97 V127 D208 F209 S212 L215 I216
Binding residue
(residue number reindexed from 1)		K51 V81 D162 F163 S166 L169 I170
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D190 K192 N195 D208 D217 T226
Catalytic site (residue number reindexed from 1) D144 K146 N149 D162 D171 T180
Enzyme Commision number 2.7.12.2: mitogen-activated protein kinase kinase.
Gene Ontology
Molecular Function
GO:0004672 protein kinase activity
GO:0004674 protein serine/threonine kinase activity
GO:0004708 MAP kinase kinase activity
GO:0004713 protein tyrosine kinase activity
GO:0005515 protein binding
GO:0005524 ATP binding
GO:0106310 protein serine kinase activity
Biological Process
GO:0000165 MAPK cascade
GO:0006468 protein phosphorylation
GO:0016310 phosphorylation
GO:0032872 regulation of stress-activated MAPK cascade
GO:0090170 regulation of Golgi inheritance
GO:2000641 regulation of early endosome to late endosome transport
Cellular Component
GO:0005634 nucleus
GO:0005737 cytoplasm
GO:0005739 mitochondrion
GO:0005769 early endosome
GO:0005770 late endosome
GO:0005813 centrosome
GO:0005816 spindle pole body
GO:0005856 cytoskeleton
GO:0005925 focal adhesion
GO:0016020 membrane

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:7jut, PDBe:7jut, PDBj:7jut
PDBsum7jut
PubMed32927473
UniProtP29678|MP2K1_RABIT Dual specificity mitogen-activated protein kinase kinase 1 (Gene Name=MAP2K1)

[Back to BioLiP]