Structure of PDB 3mbl Chain A Binding Site BS03

Receptor Information
>3mbl Chain A (length=290) 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
YPIPPPDAKELELMFPMAIFELLDYIVNEPPPKLPSGVFSLEFQDFVNKC
LIKNPAERADLKQLMVHAFIKRSDAEEVDFAGWLCSTIGL
Ligand information
Ligand IDLSG
InChIInChI=1S/C16H17FIN3O4/c1-9(23)14-8-11(16(24)20-25-6-5-22)15(21(14)2)19-13-4-3-10(18)7-12(13)17/h3-4,7-8,19,22H,5-6H2,1-2H3,(H,20,24)
InChIKeyWRHOGNMBUWCIAC-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370Cn1c(Nc2ccc(I)cc2F)c(cc1C(C)=O)C(=O)NOCCO
OpenEye OEToolkits 1.7.0CC(=O)c1cc(c(n1C)Nc2ccc(cc2F)I)C(=O)NOCCO
ACDLabs 12.01Ic1ccc(c(F)c1)Nc2c(cc(C(=O)C)n2C)C(=O)NOCCO
FormulaC16 H17 F I N3 O4
Name5-acetyl-2-[(2-fluoro-4-iodophenyl)amino]-N-(2-hydroxyethoxy)-1-methyl-1H-pyrrole-3-carboxamide
ChEMBLCHEMBL1169814
DrugBank
ZINCZINC000053295703
PDB chain3mbl Chain A Residue 7 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3mbl Structure-based design and synthesis of pyrrole derivatives as MEK inhibitors.
Resolution2.6 Å
Binding residue
(original residue number in PDB)		N78 K97 V127 I141 M143 D208 F209 G210 V211 S212 L215 I216
Binding residue
(residue number reindexed from 1)		N18 K37 V67 I81 M83 D148 F149 G150 V151 S152 L155 I156
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.74,IC50=0.018uM
BindingDB: IC50=18nM
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:3mbl, PDBe:3mbl, PDBj:3mbl
PDBsum3mbl
PubMed20621728
UniProtQ02750|MP2K1_HUMAN Dual specificity mitogen-activated protein kinase kinase 1 (Gene Name=MAP2K1)

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