Structure of PDB 4an2 Chain A Binding Site BS01

Receptor Information
>4an2 Chain A (length=282) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MALGELKDDDFEKISELGAGNGGVVFKVSHKPSGLVMARKLIHLEIKPAI
RNQIIRELQVLHECNSPYIVGFYGAFYSDGEISICMEHMDGGSLDQVLKK
AGRIPEQILGKVSIAVIKGLTYLREKHKIMHRDVKPSNILVNSRGEIKLC
DFGVSGQLIDEMANEFVGTRSYMSPERLQGTHYSVQSDIWSMGLSLVEMA
VGRYPRPPMAIFELLDYIVNEPPPKLPSAVFSLEFQDFVNKCLIKNPAER
ADLKQLMVHAFIKRSDAEEVDFAGWLCSTIGL
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 chain4an2 Chain A Residue 1382 [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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PDB4an2 Novel Carboxamide-Based Allosteric Mek Inhibitors: Discovery and Optimization Efforts Toward Xl518 (Gdc-0973)
Resolution2.5 Å
Binding residue
(original residue number in PDB)		N78 K97 V127 I141 D190 D208 F209 V211 S212 L215 G225
Binding residue
(residue number reindexed from 1)		N21 K40 V70 I84 D133 D151 F152 V154 S155 L158 G168
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=9.05,IC50=0.9nM
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) D133 K135 S137 N138 D151 D160 T169
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:4an2, PDBe:4an2, PDBj:4an2
PDBsum4an2
PubMed24900486
UniProtQ02750|MP2K1_HUMAN Dual specificity mitogen-activated protein kinase kinase 1 (Gene Name=MAP2K1)

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