Structure of PDB 3eqg Chain A Binding Site BS04

Receptor Information
>3eqg Chain A (length=314) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ELELDEQQRKRLEAFLTQKQKVGELKDDDFEKISELGAGNGGVVFKVSHK
PSGLVMARKLIHLEIKPAIRNQIIRELQVLHECNSPYIVGFYGAFYSDGE
ISICMEHMDGGSLDQVLKKAGRIPEQILGKVSIAVIKGLTYLREKHKIMH
RDVKPSNILVNSRGEIKLCDFGVSGQLIDSMANSFVGTRSYMSPERLQGT
HYSVQSDIWSMGLSLVEMAVGRYPIPPPDAKELELMFGCPMAIFELLDYI
VNEPPPKLPSGVFSLEFQDFVNKCLIKNPAERADLKQLMVHAFIKRSDAE
EVDFAGWLCSTIGL
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 chain3eqg Chain A Residue 1 [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]
PDB3eqg Crystal Structures of MEK1 Binary and Ternary Complexes with Nucleotides and Inhibitors.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		G80 K97 V127 I141 D208 F209 G210 V211 S212
Binding residue
(residue number reindexed from 1)		G42 K59 V89 I103 D170 F171 G172 V173 S174
Annotation score1
Binding affinityBindingDB: IC50=15nM,Kd=31nM
Enzymatic activity
Catalytic site (original residue number in PDB) D190 K192 S194 N195 D208 D217 T226
Catalytic site (residue number reindexed from 1) D152 K154 S156 N157 D170 D179 T188
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

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:3eqg, PDBe:3eqg, PDBj:3eqg
PDBsum3eqg
PubMed19161339
UniProtQ02750|MP2K1_HUMAN Dual specificity mitogen-activated protein kinase kinase 1 (Gene Name=MAP2K1)

[Back to BioLiP]