Structure of PDB 7pqv Chain A Binding Site BS01

Receptor Information
>7pqv Chain A (length=310) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ELELDEQQRKRLEAFLTQKQKVGELKDDDFEKISELGAGNGGVVFKVSHK
PSGLVMARKLIHLEIKPAIRNQIIRELQVLHECNSPYIVGFYGAFYSDGE
ISICMEHMDGGSLDQVLKKAGRIPEQILGKVSIAVIKGLTYLREKHKIMH
RDVKPSNILVNSRGEIKLCDFGVSGQLIDSMAVGTRSYMSPERLQGTHYS
VQSDIWSMGLSLVEMAVGRYPIPPPDAKELELMFPMAIFELLDYIVNEPP
PKLPSGVFSLEFQDFVNKCLIKNPAERADLKQLMVHAFIKRSDAEEVDFA
GWLCSTIGLN
Ligand information
Ligand ID80C
InChIInChI=1S/C22H20ClFN4O/c1-29-14-2-3-15(18(23)8-14)16-9-17-20(10-19(16)24)26-11-21-22(17)28(12-27-21)13-4-6-25-7-5-13/h2-3,8-13,25H,4-7H2,1H3
InChIKeyCBDCNDJVBAISJJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7COc1ccc(c(c1)Cl)c2cc3c(cc2F)ncc4c3n(cn4)C5CCNCC5
CACTVS 3.385COc1ccc(c(Cl)c1)c2cc3c(cc2F)ncc4ncn(C5CCNCC5)c34
FormulaC22 H20 Cl F N4 O
Name8-(2-chloranyl-4-methoxy-phenyl)-7-fluoranyl-1-piperidin-4-yl-imidazo[4,5-c]quinoline
ChEMBL
DrugBank
ZINC
PDB chain7pqv Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7pqv Discovery of MAP855, an Efficacious and Selective MEK1/2 Inhibitor with an ATP-Competitive Mode of Action.
Resolution2.13 Å
Binding residue
(original residue number in PDB)		L74 G75 V82 A95 K97 M143 E144 M146 G149 Q153 L197 C207
Binding residue
(residue number reindexed from 1)		L36 G37 V44 A57 K59 M105 E106 M108 G111 Q115 L159 C169
Annotation score1
Enzymatic activity
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
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Biological Process
External links
PDB RCSB:7pqv, PDBe:7pqv, PDBj:7pqv
PDBsum7pqv
PubMed35195996
UniProtQ02750|MP2K1_HUMAN Dual specificity mitogen-activated protein kinase kinase 1 (Gene Name=MAP2K1)

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