Structure of PDB 3orn Chain A Binding Site BS03

Receptor Information
>3orn Chain A (length=280) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MELKDDDFEKISELGAGNGGVVFKVSHKPSGLVMARKLIHLEIKPAIRNQ
IIRELQVLHECNSPYIVGFYGAFYSDGEISICMEHMDGGSLDQVLKKAGR
IPEQILGKVSIAVIKGLTYLREKHKIMHRDVKPSNILVNSRGEIKLCDFG
VSGQLIDSMANSFVGTRSYMSPERLQGTHYSVQSDIWSMGLSLVEMAVGR
YPIPPPPMAIFELLDYIVNEPPPKLPSGVFSLEFQDFVNKCLIKNPAERA
DLKQLMVHAFIKRSDAEEVDFAGWLCSTIG
Ligand information
Ligand ID3OR
InChIInChI=1S/C20H19F3IN3O5/c21-14-9-12(24)3-4-15(14)25-19-13(20(30)26-31-7-5-28)8-11(17(22)18(19)23)10-27-16(29)2-1-6-32-27/h3-4,8-9,25,28H,1-2,5-7,10H2,(H,26,30)
InChIKeyFIMYFEGKMOCQKT-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01Ic1ccc(c(F)c1)Nc2c(C(=O)NOCCO)cc(c(F)c2F)CN3OCCCC3=O
CACTVS 3.370OCCONC(=O)c1cc(CN2OCCCC2=O)c(F)c(F)c1Nc3ccc(I)cc3F
OpenEye OEToolkits 1.7.0c1cc(c(cc1I)F)Nc2c(cc(c(c2F)F)CN3C(=O)CCCO3)C(=O)NOCCO
FormulaC20 H19 F3 I N3 O5
Name3,4-difluoro-2-[(2-fluoro-4-iodophenyl)amino]-N-(2-hydroxyethoxy)-5-[(3-oxo-1,2-oxazinan-2-yl)methyl]benzamide
ChEMBLCHEMBL1614766
DrugBankDB12933
ZINCZINC000043103796
PDB chain3orn 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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PDB3orn 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 V127 I141 R189 D208 F209 G210 V211 L215 I216 N221
Binding residue
(residue number reindexed from 1)		G20 K37 L58 V67 I81 R129 D148 F149 G150 V151 L155 I156 N161
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=9.62,Kd=0.24nM
BindingDB: IC50=8.8nM,Kd=0.24nM
Enzymatic activity
Catalytic site (original residue number in PDB) D190 K192 S194 N195 D208 D217 T226
Catalytic site (residue number reindexed from 1) D130 K132 S134 N135 D148 D157 T166
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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:3orn, PDBe:3orn, PDBj:3orn
PDBsum3orn
PubMed21316218
UniProtQ02750|MP2K1_HUMAN Dual specificity mitogen-activated protein kinase kinase 1 (Gene Name=MAP2K1)

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