Structure of PDB 7juu Chain C Binding Site BS02

Receptor Information
>7juu Chain C (length=302) Species: 9986 (Oryctolagus cuniculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DEQQRKRLEAFLTQKQKVGELKDDDFEKISELVVFKVSHKPSGLVMARKL
IHLEIKPAIRNQIIRELQVLHECNSPYIVGFYGAFYSDGEISICMEHMDG
GSLDQVLKKAGRIPEQILGKVSIAVIKGLTYLREKHKIMHRDVKPSNILV
NSRGEIKLCDFGVSGQLIDSMANSFVGTRSYMSPERLQGTHYSVQSDIWS
MGLSLVEMAVGRYPIPPPDAKELELMFPMAIFELLDYIVNEPPPKLPSAV
FSLEFQDFVNKCLIKNPAERADLKQLMVHAFIKRSDAEEVDFAGWLCSTI
GL
Ligand information
Ligand ID4BM
InChIInChI=1S/C16H14F3IN2O4/c17-11-3-2-10(16(25)22-26-7-9(24)6-23)15(14(11)19)21-13-4-1-8(20)5-12(13)18/h1-5,9,21,23-24H,6-7H2,(H,22,25)/t9-/m1/s1
InChIKeySUDAHWBOROXANE-SECBINFHSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc(c(cc1I)F)Nc2c(ccc(c2F)F)C(=O)NOC[C@@H](CO)O
ACDLabs 10.04O=C(NOCC(O)CO)c1c(c(F)c(F)cc1)Nc2ccc(I)cc2F
OpenEye OEToolkits 1.5.0c1cc(c(cc1I)F)Nc2c(ccc(c2F)F)C(=O)NOCC(CO)O
CACTVS 3.341OC[CH](O)CONC(=O)c1ccc(F)c(F)c1Nc2ccc(I)cc2F
CACTVS 3.341OC[C@@H](O)CONC(=O)c1ccc(F)c(F)c1Nc2ccc(I)cc2F
FormulaC16 H14 F3 I N2 O4
NameN-{[(2R)-2,3-dihydroxypropyl]oxy}-3,4-difluoro-2-[(2-fluoro-4-iodophenyl)amino]benzamide
ChEMBLCHEMBL507361
DrugBankDB07101
ZINCZINC000003938683
PDB chain7juu Chain C Residue 402 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7juu Structural basis for the action of the drug trametinib at KSR-bound MEK.
Resolution3.19 Å
Binding residue
(original residue number in PDB)		L118 V127 I141 M143 D208 F209 V211 S212 L215
Binding residue
(residue number reindexed from 1)		L70 V79 I93 M95 D160 F161 V163 S164 L167
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D190 K192 N195 D208 D217 T226
Catalytic site (residue number reindexed from 1) D142 K144 N147 D160 D169 T178
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

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:7juu, PDBe:7juu, PDBj:7juu
PDBsum7juu
PubMed32927473
UniProtP29678|MP2K1_RABIT Dual specificity mitogen-activated protein kinase kinase 1 (Gene Name=MAP2K1)

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