Structure of PDB 3eqb Chain A Binding Site BS03

Receptor Information
>3eqb 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 IDLUG
InChIInChI=1S/C16H13F3IN5O/c17-10-3-2-9(15-24-25-16(26-15)22-6-5-21)14(13(10)19)23-12-4-1-8(20)7-11(12)18/h1-4,7,23H,5-6,21H2,(H,22,25)
InChIKeyFPDWDLAITHFTTP-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04Ic1ccc(c(F)c1)Nc3c(F)c(F)ccc3c2nnc(o2)NCCN
OpenEye OEToolkits 1.5.0c1cc(c(cc1I)F)Nc2c(ccc(c2F)F)c3nnc(o3)NCCN
CACTVS 3.341NCCNc1oc(nn1)c2ccc(F)c(F)c2Nc3ccc(I)cc3F
FormulaC16 H13 F3 I N5 O
NameN-(5-{3,4-difluoro-2-[(2-fluoro-4-iodophenyl)amino]phenyl}-1,3,4-oxadiazol-2-yl)ethane-1,2-diamine
ChEMBLCHEMBL485945
DrugBankDB08130
ZINCZINC000034285190
PDB chain3eqb Chain A Residue 1 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3eqb 2-Alkylamino- and alkoxy-substituted 2-amino-1,3,4-oxadiazoles-O-Alkyl benzohydroxamate esters replacements retain the desired inhibition and selectivity against MEK (MAP ERK kinase).
Resolution2.62 Å
Binding residue
(original residue number in PDB)		N78 K97 V127 I141 D208 F209 V211 S212 L215
Binding residue
(residue number reindexed from 1)		N18 K37 V67 I81 D148 F149 V151 S152 L155
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=1.82,IC50=15mM
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
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Biological Process
External links
PDB RCSB:3eqb, PDBe:3eqb, PDBj:3eqb
PDBsum3eqb
PubMed18951019
UniProtQ02750|MP2K1_HUMAN Dual specificity mitogen-activated protein kinase kinase 1 (Gene Name=MAP2K1)

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