Structure of PDB 7xnc Chain A Binding Site BS02

Receptor Information
>7xnc Chain A (length=311) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LEELELDEQQRKRLEAFLTQKQKVGELKDDDFEKISELGAGNGGVVFKVS
HKPSGLVMARKLIHLEIKPAIRNQIIRELQVLHECNSPYIVGFYGAFYSD
GEISICMEHMDGGSLDQVLKKAGRIPEQILGKVSIAVIKGLTYLREKHKI
MHRDVKPSNILVNSRGEIKLCDFGVSGQLIDSMAVGTRSYMSPERLQGYS
VQSDIWSMGLSLVEMAVGRYPIPPPDAKELELMFGPMAIFELLDYIVNEP
PPKLPSGVFSLEFQDFVNKCLIKNPAERADLKQLMVHAFIKRSDAEEVDF
AGWLCSTIGLN
Ligand information
Ligand IDCA
InChIInChI=1S/Ca/q+2
InChIKeyBHPQYMZQTOCNFJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341[Ca++]
ACDLabs 10.04
OpenEye OEToolkits 1.5.0		[Ca+2]
FormulaCa
NameCALCIUM ION
ChEMBL
DrugBankDB14577
ZINC
PDB chain7xnc Chain A Residue 403 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7xnc Discovery of a Novel ATP-Competitive MEK Inhibitor DS03090629 that Overcomes Resistance Conferred by BRAF Overexpression in BRAF-Mutated Melanoma.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		D65 D66
Binding residue
(residue number reindexed from 1)		D29 D30
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

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Molecular Function
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Biological Process
External links
PDB RCSB:7xnc, PDBe:7xnc, PDBj:7xnc
PDBsum7xnc
PubMed36622773
UniProtQ02750|MP2K1_HUMAN Dual specificity mitogen-activated protein kinase kinase 1 (Gene Name=MAP2K1)

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