Structure of PDB 3os3 Chain A Binding Site BS02

Receptor Information
>3os3 Chain A (length=272) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ELKDDDFEKISELGAGNGGVVFKVSHKPSGLVMARKLIHLEIKPAIRNQI
IRELQVLHECNSPYIVGFYGAFYSDGEISICMEHMDGGSLDQVLKKAGRI
PEQILGKVSIAVIKGLTYLREKHKIMHRDVKPSNILVNSRGEIKLCDFGV
SGQLIDSMANSFVGTRSYMSPERLQGTHYSVQSDIWSMGLSLVEMAVGRY
PIPMAIFELLDYIVNEPPPKLPVFSLEFQDFVNKCLIKNPAERADLKQLM
VHAFIKRSDAEEVDFAGWLCST
Ligand information
Ligand ID3OS
InChIInChI=1S/C20H18F3N3O5/c1-2-12-3-4-16(15(21)9-12)25-19-14(20(29)26-31-8-6-28)10-13(17(22)18(19)23)11-24-30-7-5-27/h1,3-4,9-11,25,27-28H,5-8H2,(H,26,29)/b24-11+
InChIKeyNLXYHBBGDADWQY-BHGWPJFGSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0C#Cc1ccc(c(c1)F)Nc2c(cc(c(c2F)F)C=NOCCO)C(=O)NOCCO
CACTVS 3.370OCCONC(=O)c1cc(\C=N\OCCO)c(F)c(F)c1Nc2ccc(cc2F)C#C
ACDLabs 12.01O=C(NOCCO)c1c(c(F)c(F)c(\C=N\OCCO)c1)Nc2ccc(C#C)cc2F
CACTVS 3.370OCCONC(=O)c1cc(C=NOCCO)c(F)c(F)c1Nc2ccc(cc2F)C#C
FormulaC20 H18 F3 N3 O5
Name2-[(4-ethynyl-2-fluorophenyl)amino]-3,4-difluoro-N-(2-hydroxyethoxy)-5-{[(2-hydroxyethoxy)imino]methyl}benzamide
ChEMBLCHEMBL1684486
DrugBank
ZINCZINC000066073625
PDB chain3os3 Chain A Residue 400 [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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PDB3os3 Design and synthesis of novel allosteric MEK inhibitor CH4987655 as an orally available anticancer agent.
Resolution2.8 Å
Binding residue
(original residue number in PDB)		G80 K97 L118 I141 R189 D208 F209 V211 L215 I216 M219
Binding residue
(residue number reindexed from 1)		G19 K36 L57 I80 R128 D147 F148 V150 L154 I155 M158
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.63,IC50=235nM
Enzymatic activity
Catalytic site (original residue number in PDB) D190 K192 S194 N195 D208 D217 T226
Catalytic site (residue number reindexed from 1) D129 K131 S133 N134 D147 D156 T165
Enzyme Commision number 2.7.12.2: mitogen-activated protein kinase kinase.
Gene Ontology
Molecular Function
GO:0004672 protein kinase activity
GO:0005524 ATP binding
Biological Process
GO:0006468 protein phosphorylation

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Molecular Function
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Biological Process
External links
PDB RCSB:3os3, PDBe:3os3, PDBj:3os3
PDBsum3os3
PubMed21316218
UniProtQ02750|MP2K1_HUMAN Dual specificity mitogen-activated protein kinase kinase 1 (Gene Name=MAP2K1)

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