Structure of PDB 1s9i Chain B Binding Site BS03

Receptor Information
>1s9i Chain B (length=291) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TQKAKVGELKDDDFERISELGAGNGGVVTKVQHRPSGLIMARKLIHLEIK
PAIRNQIIRELQVLHECNSPYIVGFYGAFYSDGEISICMEHMDGGSLDQV
LKEAKRIPEEILGKVSIAVLRGLAYLREKHQIMHRDVKPSNILVNSRGEI
KLCDFGVSGQLIDSMTRSYMAPERLQGTHYSVQSDIWSMGLSLVELAVGR
YPIPPPDAKELEAIFGRMAIFELLDYIVNEPPPKLPNGVFTPDFQEFVNK
CLIKNPAERADLKMLTNHTFIKRSEVEEVDFAGWLCKTLRL
Ligand information
Ligand ID5EA
InChIInChI=1S/C20H19F3IN5O2/c21-14-3-2-13(18(17(14)23)26-16-4-1-12(24)11-15(16)22)19-27-28-20(31-19)25-5-6-29-7-9-30-10-8-29/h1-4,11,26H,5-10H2,(H,25,28)
InChIKeyLZZYEMSEMRUPIM-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc(c(cc1I)F)Nc2c(ccc(c2F)F)c3nnc(o3)NCCN4CCOCC4
ACDLabs 10.04Ic1ccc(c(F)c1)Nc2c(F)c(F)ccc2c3nnc(o3)NCCN4CCOCC4
CACTVS 3.341Fc1ccc(c(Nc2ccc(I)cc2F)c1F)c3oc(NCCN4CCOCC4)nn3
FormulaC20 H19 F3 I N5 O2
Name5-{3,4-DIFLUORO-2-[(2-FLUORO-4-IODOPHENYL)AMINO]PHENYL}-N-(2-MORPHOLIN-4-YLETHYL)-1,3,4-OXADIAZOL-2-AMINE
ChEMBLCHEMBL485964
DrugBank
ZINCZINC000033246138
PDB chain1s9i Chain B Residue 1002 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB1s9i Structures of human MAP kinase kinase 1 (MEK1) and MEK2 describe novel noncompetitive kinase inhibition.
Resolution3.2 Å
Binding residue
(original residue number in PDB)		K101 L122 V131 D212 F213 G214 V215 S216 L219 M223
Binding residue
(residue number reindexed from 1)		K43 L64 V73 D154 F155 G156 V157 S158 L161 M165
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D194 K196 S198 N199 D212 D221 T230
Catalytic site (residue number reindexed from 1) D136 K138 S140 N141 D154 D163 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:1s9i, PDBe:1s9i, PDBj:1s9i
PDBsum1s9i
PubMed15543157
UniProtP36507|MP2K2_HUMAN Dual specificity mitogen-activated protein kinase kinase 2 (Gene Name=MAP2K2)

[Back to BioLiP]