Structure of PDB 7jv1 Chain C Binding Site BS02

Receptor Information
>7jv1 Chain C (length=308) Species: 9986 (Oryctolagus cuniculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LELDEQQRKRLEAFLTQKQKVGELKDDDFEKISELGAGGVVFKVSHKPSG
LVMARKLIHLEIKPAIRNQIIRELQVLHECNSPYIVGFYGAFYSDGEISI
CMEHMDGGSLDQVLKKAGRIPEQILGKVSIAVIKGLTYLREKHKIMHRDV
KPSNILVNSRGEIKLCDFGVSGQLIDSMANSFVGTRSYMSPERLQGTHYS
VQSDIWSMGLSLVEMAVGRYPIPPPDAKELELMPMAIFELLDYIVNEPPP
KLPSAVFSLEFQDFVNKCLIKNPAERADLKQLMVHAFIKRSDAEEVDFAG
WLCSTIGL
Ligand information
Ligand IDVKG
InChIInChI=1S/C25H24FIN6O5S/c1-13-21-20(22(31(3)23(13)34)29-19-10-7-14(27)11-18(19)26)24(35)33(16-8-9-16)25(36)32(21)17-6-4-5-15(12-17)30-39(37,38)28-2/h4-7,10-12,16,28-30H,8-9H2,1-3H3
InChIKeyDNNMBAWCLGMMRJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01CNS(Nc1cccc(c1)N5C(N(C2CC2)C(C=3C5=C(C(=O)N(C=3Nc4ccc(I)cc4F)C)C)=O)=O)(=O)=O
OpenEye OEToolkits 2.0.7CC1=C2C(=C(N(C1=O)C)Nc3ccc(cc3F)I)C(=O)N(C(=O)N2c4cccc(c4)NS(=O)(=O)NC)C5CC5
CACTVS 3.385CN[S](=O)(=O)Nc1cccc(c1)N2C(=O)N(C3CC3)C(=O)C4=C(Nc5ccc(I)cc5F)N(C)C(=O)C(=C24)C
FormulaC25 H24 F I N6 O5 S
NameN-(3-{3-cyclopropyl-5-[(2-fluoro-4-iodophenyl)amino]-6,8-dimethyl-2,4,7-trioxo-3,4,6,7-tetrahydropyrido[4,3-d]pyrimidin-1(2H)-yl}phenyl)-N'-methylsulfuric diamide
ChEMBL
DrugBank
ZINC
PDB chain7jv1 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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PDB7jv1 Structural basis for the action of the drug trametinib at KSR-bound MEK.
Resolution3.62 Å
Binding residue
(original residue number in PDB)		L118 D190 D208 F209 G210 V211
Binding residue
(residue number reindexed from 1)		L77 D149 D167 F168 G169 V170
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D190 K192 N195 D208 D217 T226
Catalytic site (residue number reindexed from 1) D149 K151 N154 D167 D176 T185
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
View graph for
Cellular Component
External links
PDB RCSB:7jv1, PDBe:7jv1, PDBj:7jv1
PDBsum7jv1
PubMed32927473
UniProtP29678|MP2K1_RABIT Dual specificity mitogen-activated protein kinase kinase 1 (Gene Name=MAP2K1)

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