Structure of PDB 1s9i Chain A Binding Site BS03

Receptor Information
>1s9i Chain A (length=303) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QKAKVGELKDDDFERISELGAGNGGVVTKVQHRPSGLIMARKLIHLEIKP
AIRNQIIRELQVLHECNSPYIVGFYGAFYSDGEISICMEHMDGGSLDQVL
KEAKRIPEEILGKVSIAVLRGLAYLREKHQIMHRDVKPSNILVNSRGEIK
LCDFGVSGQLIDSMVGTRSYMAPERLQGTHYSVQSDIWSMGLSLVELAVG
RYPIPPPDAKELEAIFGRPVVDRPAMAIFELLDYIVNEPPPKLPNGVFTP
DFQEFVNKCLIKNPAERADLKMLTNHTFIKRSEVEEVDFAGWLCKTLRLN
QPG
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 A Residue 1001 [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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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)		N82 L122 V131 M147 D194 D212 F213 G214 V215 S216 I220 M223
Binding residue
(residue number reindexed from 1)		N23 L63 V72 M88 D135 D153 F154 G155 V156 S157 I161 M164
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) D135 K137 S139 N140 D153 D162 T167
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)

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