Structure of PDB 2p55 Chain A Binding Site BS02

Receptor Information
>2p55 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 IDMRA
InChIInChI=1S/C17H13F3N2O3/c1-2-10-3-6-14(13(19)9-10)21-16-11(4-5-12(18)15(16)20)17(24)22-25-8-7-23/h1,3-6,9,21,23H,7-8H2,(H,22,24)
InChIKeyAMNKRBRQQAMACZ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C(NOCCO)c1c(c(F)c(F)cc1)Nc2ccc(C#C)cc2F
OpenEye OEToolkits 1.5.0C#Cc1ccc(c(c1)F)Nc2c(ccc(c2F)F)C(=O)NOCCO
CACTVS 3.341OCCONC(=O)c1ccc(F)c(F)c1Nc2ccc(cc2F)C#C
FormulaC17 H13 F3 N2 O3
Name2-[(4-ETHYNYL-2-FLUOROPHENYL)AMINO]-3,4-DIFLUORO-N-(2-HYDROXYETHOXY)BENZAMIDE
ChEMBL
DrugBankDB08208
ZINCZINC000003816828
PDB chain2p55 Chain A Residue 9000 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2p55 4-anilino-5-carboxamido-2-pyridone derivatives as noncompetitive inhibitors of mitogen-activated protein kinase kinase.
Resolution2.8 Å
Binding residue
(original residue number in PDB)		K97 V127 I141 D208 F209 S212 L215
Binding residue
(residue number reindexed from 1)		K37 V67 I81 D148 F149 S152 L155
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
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Biological Process
External links
PDB RCSB:2p55, PDBe:2p55, PDBj:2p55
PDBsum2p55
PubMed17880056
UniProtQ02750|MP2K1_HUMAN Dual specificity mitogen-activated protein kinase kinase 1 (Gene Name=MAP2K1)

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