Structure of PDB 4lmn Chain A Binding Site BS03

Receptor Information
>4lmn Chain A (length=292) 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
YPIPPPDAKELELMFPPMAIFELLDYIVNEPPPKLPSGVFSLEFQDFVNK
CLIKNPAERADLKQLMVHAFIKRSDAEEVDFAGWLCSTIGLN
Ligand information
Ligand IDEUI
InChIInChI=1S/C21H21F3IN3O2/c22-14-6-5-13(19(18(14)24)27-16-7-4-12(25)9-15(16)23)20(29)28-10-21(30,11-28)17-3-1-2-8-26-17/h4-7,9,17,26-27,30H,1-3,8,10-11H2/t17-/m0/s1
InChIKeyBSMCAPRUBJMWDF-KRWDZBQOSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2c1cc(c(cc1I)F)Nc2c(ccc(c2F)F)C(=O)N3CC(C3)([C@@H]4CCCCN4)O
CACTVS 3.385OC1(CN(C1)C(=O)c2ccc(F)c(F)c2Nc3ccc(I)cc3F)[CH]4CCCCN4
CACTVS 3.385OC1(CN(C1)C(=O)c2ccc(F)c(F)c2Nc3ccc(I)cc3F)[C@@H]4CCCCN4
OpenEye OEToolkits 1.9.2c1cc(c(cc1I)F)Nc2c(ccc(c2F)F)C(=O)N3CC(C3)(C4CCCCN4)O
ACDLabs 12.01O=C(c2ccc(F)c(F)c2Nc1ccc(I)cc1F)N4CC(O)(C3NCCCC3)C4
FormulaC21 H21 F3 I N3 O2
Name[3,4-BIS(FLUORANYL)-2-[(2-FLUORANYL-4-IODANYL-PHENYL)AMINO]PHENYL]-[3-OXIDANYL-3-[(2S)-PIPERIDIN-2-YL]AZETIDIN-1-YL]METHANONE
ChEMBLCHEMBL2146883
DrugBankDB05239
ZINCZINC000060325170
PDB chain4lmn Chain A Residue 503 [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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PDB4lmn Mechanism of MEK inhibition determines efficacy in mutant KRAS- versus BRAF-driven cancers.
Resolution2.8 Å
Binding residue
(original residue number in PDB)		K97 L118 V127 I141 M143 D190 D208 F209 S212 L215
Binding residue
(residue number reindexed from 1)		K37 L58 V67 I81 M83 D130 D148 F149 S152 L155
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=10.30,Ki=0.05nM
BindingDB: IC50=4.2nM
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

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Molecular Function
View graph for
Biological Process
External links
PDB RCSB:4lmn, PDBe:4lmn, PDBj:4lmn
PDBsum4lmn
PubMed23934108
UniProtQ02750|MP2K1_HUMAN Dual specificity mitogen-activated protein kinase kinase 1 (Gene Name=MAP2K1)

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