Structure of PDB 4u80 Chain A Binding Site BS02

Receptor Information
>4u80 Chain A (length=286) 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
KNPAERADLKQLMVHAFIKRSDAEEVDFAGWLCSTI
Ligand information
Ligand ID3EX
InChIInChI=1S/C19H18FN3O4/c20-14-9-12(11-1-2-11)3-4-15(14)22-17-13-10-21-6-5-16(13)27-18(17)19(25)23-26-8-7-24/h3-6,9-11,22,24H,1-2,7-8H2,(H,23,25)
InChIKeyQSUMKWLIKRKVBF-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01Fc1cc(ccc1Nc2c3c(oc2C(=O)NOCCO)ccnc3)C4CC4
CACTVS 3.385OCCONC(=O)c1oc2ccncc2c1Nc3ccc(cc3F)C4CC4
OpenEye OEToolkits 1.9.2c1cc(c(cc1C2CC2)F)Nc3c4cnccc4oc3C(=O)NOCCO
FormulaC19 H18 F N3 O4
Name3-[(4-cyclopropyl-2-fluorophenyl)amino]-N-(2-hydroxyethoxy)furo[3,2-c]pyridine-2-carboxamide
ChEMBL
DrugBank
ZINCZINC000098208434
PDB chain4u80 Chain A Residue 502 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4u80 Structure based design of novel 6,5 heterobicyclic mitogen-activated protein kinase kinase (MEK) inhibitors leading to the discovery of imidazo[1,5-a] pyrazine G-479.
Resolution2.8 Å
Binding residue
(original residue number in PDB)		N78 G80 K97 V127 I141 M143 D208 F209 G210 V211 S212 L215 M219
Binding residue
(residue number reindexed from 1)		N18 G20 K37 V67 I81 M83 D148 F149 G150 V151 S152 L155 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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:4u80, PDBe:4u80, PDBj:4u80
PDBsum4u80
PubMed25193232
UniProtQ02750|MP2K1_HUMAN Dual specificity mitogen-activated protein kinase kinase 1 (Gene Name=MAP2K1)

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