Structure of PDB 7m0z Chain B Binding Site BS02

Receptor Information
>7m0z Chain B (length=310) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LDEQQRKRLEAFLTQKQKVGELKDDDFEKISELGAGNGGVVFKVSHKPSG
LVMARKLIHLEIKPAIRNQIIRELQVLHECNSPYIVGFYGAFYSDGEISI
CMEHMDGGSLDQVLKKAGRIPEQILGKVSIAVIKGLTYLREKHKIMHRDV
KPSNILVNSRGEIKLCDFGVSGQLIDAMANAFVGTRSYMSPERLQGTHYS
VQSDIWSMGLSLVEMAVGRYPIPPPDAKELELMPMAIFELLDYIVNEPPP
KLPSGVFSLEFQDFVNKCLIKNPAERADLKQLMVHAFIKRSDAEEVDFAG
WLCSTIGLNQ
Ligand information
Ligand IDCHU
InChIInChI=1S/C21H18FN5O5S/c1-12-15-5-4-14(31-21-25-7-3-8-26-21)11-17(15)32-20(28)16(12)10-13-6-9-24-19(18(13)22)27-33(29,30)23-2/h3-9,11,23H,10H2,1-2H3,(H,24,27)
InChIKeyLMMJFBMMJUMSJS-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=S(=O)(NC)Nc1nccc(c1F)CC2=C(c4c(OC2=O)cc(Oc3ncccn3)cc4)C
OpenEye OEToolkits 1.7.6CC1=C(C(=O)Oc2c1ccc(c2)Oc3ncccn3)Cc4ccnc(c4F)NS(=O)(=O)NC
CACTVS 3.385CN[S](=O)(=O)Nc1nccc(CC2=C(C)c3ccc(Oc4ncccn4)cc3OC2=O)c1F
FormulaC21 H18 F N5 O5 S
NameN-(3-fluoro-4-{[4-methyl-2-oxo-7-(pyrimidin-2-yloxy)-2H-chromen-3-yl]methyl}pyridin-2-yl)-N'-methylsulfuric diamide;
CH5126766
ChEMBLCHEMBL3264002
DrugBankDB15254
ZINCZINC000068247388
PDB chain7m0z Chain B Residue 402 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB7m0z Allosteric MEK inhibitors act on BRAF/MEK complexes to block MEK activation.
Resolution3.12 Å
Binding residue
(original residue number in PDB)		L118 V127 I141 R189 D190 C207 D208 F209 G210 V211 S212 L215 I216 M219
Binding residue
(residue number reindexed from 1)		L77 V86 I100 R148 D149 C166 D167 F168 G169 V170 S171 L174 I175 M178
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:0004712 protein serine/threonine/tyrosine kinase activity
GO:0004713 protein tyrosine kinase activity
GO:0005078 MAP-kinase scaffold activity
GO:0005515 protein binding
GO:0005524 ATP binding
GO:0030295 protein kinase activator activity
GO:0043539 protein serine/threonine kinase activator activity
GO:0097110 scaffold protein binding
GO:0106310 protein serine kinase activity
Biological Process
GO:0000165 MAPK cascade
GO:0006468 protein phosphorylation
GO:0006935 chemotaxis
GO:0007165 signal transduction
GO:0007507 heart development
GO:0008285 negative regulation of cell population proliferation
GO:0010628 positive regulation of gene expression
GO:0014044 Schwann cell development
GO:0016310 phosphorylation
GO:0021697 cerebellar cortex formation
GO:0030182 neuron differentiation
GO:0030216 keratinocyte differentiation
GO:0030878 thyroid gland development
GO:0032872 regulation of stress-activated MAPK cascade
GO:0035987 endodermal cell differentiation
GO:0038133 ERBB2-ERBB3 signaling pathway
GO:0042552 myelination
GO:0043410 positive regulation of MAPK cascade
GO:0044342 type B pancreatic cell proliferation
GO:0045893 positive regulation of DNA-templated transcription
GO:0048009 insulin-like growth factor receptor signaling pathway
GO:0048538 thymus development
GO:0048679 regulation of axon regeneration
GO:0048870 cell motility
GO:0050772 positive regulation of axonogenesis
GO:0060020 Bergmann glial cell differentiation
GO:0060324 face development
GO:0060425 lung morphogenesis
GO:0060440 trachea formation
GO:0060502 epithelial cell proliferation involved in lung morphogenesis
GO:0060674 placenta blood vessel development
GO:0060711 labyrinthine layer development
GO:0070371 ERK1 and ERK2 cascade
GO:0070374 positive regulation of ERK1 and ERK2 cascade
GO:0071902 positive regulation of protein serine/threonine kinase activity
GO:0090170 regulation of Golgi inheritance
GO:0090398 cellular senescence
GO:1903226 positive regulation of endodermal cell differentiation
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:0005783 endoplasmic reticulum
GO:0005794 Golgi apparatus
GO:0005813 centrosome
GO:0005816 spindle pole body
GO:0005829 cytosol
GO:0005856 cytoskeleton
GO:0005886 plasma membrane
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:7m0z, PDBe:7m0z, PDBj:7m0z
PDBsum7m0z
PubMed34470822
UniProtQ02750|MP2K1_HUMAN Dual specificity mitogen-activated protein kinase kinase 1 (Gene Name=MAP2K1)

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