Structure of PDB 3v04 Chain A Binding Site BS01

Receptor Information
>3v04 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 IDV04
InChIInChI=1S/C16H14FIN4O3/c17-12-7-9(18)1-3-14(12)20-15-10(16(24)22-25-6-5-23)2-4-13-11(15)8-19-21-13/h1-4,7-8,20,23H,5-6H2,(H,19,21)(H,22,24)
InChIKeyYMRXJLXWVAGVBT-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1cc(c(cc1I)F)Nc2c(ccc3c2cn[nH]3)C(=O)NOCCO
CACTVS 3.370OCCONC(=O)c1ccc2[nH]ncc2c1Nc3ccc(I)cc3F
ACDLabs 12.01Ic1ccc(c(F)c1)Nc2c(ccc3c2cnn3)C(=O)NOCCO
FormulaC16 H14 F I N4 O3
Name4-[(2-fluoro-4-iodophenyl)amino]-N-(2-hydroxyethoxy)-1H-indazole-5-carboxamide
ChEMBLCHEMBL2087076
DrugBank
ZINCZINC000084739620
PDB chain3v04 Chain A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3v04 Discovery of Novel Allosteric Mitogen-Activated Protein Kinase Kinase (MEK) 1,2 Inhibitors Possessing Bidentate Ser212 Interactions.
Resolution2.7 Å
Binding residue
(original residue number in PDB)		K97 V127 I141 D208 F209 V211 S212 L215
Binding residue
(residue number reindexed from 1)		K37 V67 I81 D148 F149 V151 S152 L155
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.89,IC50=13nM
BindingDB: EC50=0.4nM,IC50=13nM
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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:3v04, PDBe:3v04, PDBj:3v04
PDBsum3v04
PubMed22506516
UniProtQ02750|MP2K1_HUMAN Dual specificity mitogen-activated protein kinase kinase 1 (Gene Name=MAP2K1)

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