Structure of PDB 1s9j Chain A Binding Site BS03

Receptor Information
>1s9j Chain A (length=289) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MELKDDDFEKISELGAGNGGVVFKVSHKPSGLVMARKLIHLEIKPAIRNQ
IIRELQVLHECNSPYIVGFYGAFYSDGEISICMEHMDGGSLDQVLKKAGR
IPEQILGKVSIAVIKGLTYLREKHKIMHRDVKPSNILVNSRGEIKLCDFG
VSGQLIDSMAVGTRSYMSPERLQGTHYSVQSDIWSMGLSLVEMAVGRYPI
PPPDAKELELMFPPMAIFELLDYIVNEPPPKLPSGVFSLEFQDFVNKCLI
KNPAERADLKQLMVHAFIKRSDAEEVDFAGWLCSTIGLN
Ligand information
Ligand IDBBM
InChIInChI=1S/C16H13BrF3IN2O4/c17-10-4-9(16(26)23-27-6-8(25)5-24)15(14(20)13(10)19)22-12-2-1-7(21)3-11(12)18/h1-4,8,22,24-25H,5-6H2,(H,23,26)/t8-/m0/s1
InChIKeyXXSSGBYXSKOLAM-QMMMGPOBSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc(c(cc1I)F)Nc2c(cc(c(c2F)F)Br)C(=O)NOC[C@H](CO)O
CACTVS 3.341OC[C@H](O)CONC(=O)c1cc(Br)c(F)c(F)c1Nc2ccc(I)cc2F
ACDLabs 10.04Fc1c(c(cc(Br)c1F)C(=O)NOCC(O)CO)Nc2ccc(I)cc2F
CACTVS 3.341OC[CH](O)CONC(=O)c1cc(Br)c(F)c(F)c1Nc2ccc(I)cc2F
OpenEye OEToolkits 1.5.0c1cc(c(cc1I)F)Nc2c(cc(c(c2F)F)Br)C(=O)NOCC(CO)O
FormulaC16 H13 Br F3 I N2 O4
Name5-BROMO-N-(2,3-DIHYDROXYPROPOXY)-3,4-DIFLUORO-2-[(2-FLUORO-4-IODOPHENYL)AMINO]BENZAMIDE
ChEMBL
DrugBankDB03115
ZINCZINC000014880614
PDB chain1s9j Chain A Residue 1001 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1s9j Structures of human MAP kinase kinase 1 (MEK1) and MEK2 describe novel noncompetitive kinase inhibition.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		K97 V127 I141 M143 D208 F209 V211 M219
Binding residue
(residue number reindexed from 1)		K37 V67 I81 M83 D148 F149 V151 M159
Annotation score1
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 T163
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:1s9j, PDBe:1s9j, PDBj:1s9j
PDBsum1s9j
PubMed15543157
UniProtQ02750|MP2K1_HUMAN Dual specificity mitogen-activated protein kinase kinase 1 (Gene Name=MAP2K1)

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