Structure of PDB 4an9 Chain A Binding Site BS03

Receptor Information
>4an9 Chain A (length=281) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MALGELKDDDFEKISELGAGNGGVVFKVSHKPSGLVMARKLIHLEIKPAI
RNQIIRELQVLHECNSPYIVGFYGAFYSDGEISICMEHMDGGSLDQVLKK
AGRIPEQILGKVSIAVIKGLTYLREKHKIMHRDVKPSNILVNSRGEIKLC
DFGVSGQLIDEMANEVGTRSYMSPERLQGTHYSVQSDIWSMGLSLVEMAV
GRYPRPPMAIFELLDYIVNEPPPKLPSAVFSLEFQDFVNKCLIKNPAERA
DLKQLMVHAFIKRSDAEEVDFAGWLCSTIGL
Ligand information
Ligand ID2P7
InChIInChI=1S/C16H12F3IN2O2/c17-11-3-2-10(16(24)22-6-9(23)7-22)15(14(11)19)21-13-4-1-8(20)5-12(13)18/h1-5,9,21,23H,6-7H2
InChIKeyCOACPTNNJAFVAN-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2c1cc(c(cc1I)F)Nc2c(ccc(c2F)F)C(=O)N3CC(C3)O
CACTVS 3.385OC1CN(C1)C(=O)c2ccc(F)c(F)c2Nc3ccc(I)cc3F
ACDLabs 12.01O=C(c2c(Nc1ccc(I)cc1F)c(F)c(F)cc2)N3CC(O)C3
FormulaC16 H12 F3 I N2 O2
Name[3,4-BIS(FLUORANYL)-2-[(2-FLUORANYL-4-IODANYL-PHENYL)AMINO]PHENYL]-(3-OXIDANYLAZETIDIN-1-YL)METHANONE
ChEMBLCHEMBL2146887
DrugBank
ZINCZINC000060326296
PDB chain4an9 Chain A Residue 1384 [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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PDB4an9 Novel Carboxamide-Based Allosteric Mek Inhibitors: Discovery and Optimization Efforts Toward Xl518 (Gdc-0973)
Resolution2.8 Å
Binding residue
(original residue number in PDB)		K97 L118 V127 I141 M143 D190 D208 F209 G210 V211 L215
Binding residue
(residue number reindexed from 1)		K40 L61 V70 I84 M86 D133 D151 F152 G153 V154 L158
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.36,IC50=44nM
BindingDB: IC50=44nM
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 T168
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:4an9, PDBe:4an9, PDBj:4an9
PDBsum4an9
PubMed24900486
UniProtQ02750|MP2K1_HUMAN Dual specificity mitogen-activated protein kinase kinase 1 (Gene Name=MAP2K1)

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