Structure of PDB 3dy7 Chain A Binding Site BS03

Receptor Information
>3dy7 Chain A (length=260) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ELKDDDFEKISELGAGNGGVVFKVSHKPSGLVMARKLIHLEIKPAIRNQI
IRELQVLHECNSPYIVGFYGAFYSDGEISICMEHMDGGSLDQVLKKAGRI
PEQILGKVSIAVIKGLTYLREKHKIMHRDVKPSNILVNSRGEIKLCDFGV
SGQLIDSMANGTRSYMSPERLQGTHYSVQSDIWSMGLSLVEMAVGRYPIP
PPPMAIFELLDYIVNEPPPKLPSGVFSLEFQDFVNKCLIKNPAERADLKQ
LMVHAFIKRS
Ligand information
Ligand ID1CX
InChIInChI=1S/C15H12F3IN2O3/c16-10-3-2-9(15(23)21-24-6-5-22)14(13(10)18)20-12-4-1-8(19)7-11(12)17/h1-4,7,13,22H,5-6H2,(H,21,23)/b20-14-/t13-/m1/s1
InChIKeyBDLJJGJCIWWATJ-OOHURIHSSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04Ic2ccc(\N=C1\C(=CC=C(F)C1F)C(=O)NOCCO)c(F)c2
OpenEye OEToolkits 1.5.0c1cc(c(cc1I)F)N=C2C(C(=CC=C2C(=O)NOCCO)F)F
CACTVS 3.341OCCONC(=O)C1=CC=C(F)[CH](F)C1=Nc2ccc(I)cc2F
CACTVS 3.341OCCONC(=O)C1=CC=C(F)[C@@H](F)C1=Nc2ccc(I)cc2F
FormulaC15 H12 F3 I N2 O3
Name(5S)-4,5-difluoro-6-[(2-fluoro-4-iodophenyl)imino]-N-(2-hydroxyethoxy)cyclohexa-1,3-diene-1-carboxamide
ChEMBL
DrugBankDB06892
ZINCZINC000100034955
PDB chain3dy7 Chain A Residue 9002 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3dy7 Beyond the MEK-pocket: can current MEK kinase inhibitors be utilized to synthesize novel type III NCKIs? Does the MEK-pocket exist in kinases other than MEK?
Resolution2.7 Å
Binding residue
(original residue number in PDB)		K97 V127 I141 D208 F209 L215
Binding residue
(residue number reindexed from 1)		K36 V66 I80 D147 F148 L154
Annotation score1
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 T162
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:3dy7, PDBe:3dy7, PDBj:3dy7
PDBsum3dy7
PubMed19019675
UniProtQ02750|MP2K1_HUMAN Dual specificity mitogen-activated protein kinase kinase 1 (Gene Name=MAP2K1)

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