Structure of PDB 7b9l Chain B Binding Site BS02

Receptor Information
>7b9l Chain B (length=296) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ELDEQQRKRLEAFLTQKQKVGELKDDDFEKISELGAGNGGVVFKVSHKPS
GLVMARKLIHLEIKPAIRNQIIRELQVLHECNSPYIVGFYGAFYSDGEIS
ICMEHMDGGSLDQVLKKAGRIPEQILGKVSIAVIKGLTYLREKHKIMHRD
VKPSNILVNSRGEIKLCDFGVSGQLIDSMARSYMSPERLQGTHYSVQSDI
WSMGLSLVEMAVGRYPIGSGSSMAIFELLDYIVNEPPPKLPSGVFSLEFQ
DFVNKCLIKNPAERADLKQLMVHAFIKRSDAEEVDFAGWLCSTIGL
Ligand information
Ligand IDT4N
InChIInChI=1S/C13H16N2O3S/c1-18-10-4-2-9(3-5-10)15-12(16)8-11-13(17)14-6-7-19-11/h2-5,11H,6-8H2,1H3,(H,14,17)(H,15,16)/t11-/m0/s1
InChIKeyNWPAXMXJJARHNG-NSHDSACASA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7COc1ccc(cc1)NC(=O)C[C@H]2C(=O)NCCS2
OpenEye OEToolkits 2.0.7COc1ccc(cc1)NC(=O)CC2C(=O)NCCS2
CACTVS 3.385COc1ccc(NC(=O)C[CH]2SCCNC2=O)cc1
CACTVS 3.385COc1ccc(NC(=O)C[C@@H]2SCCNC2=O)cc1
FormulaC13 H16 N2 O3 S
Name~{N}-(4-methoxyphenyl)-2-[(2~{S})-3-oxidanylidenethiomorpholin-2-yl]ethanamide
ChEMBL
DrugBank
ZINCZINC000000052833
PDB chain7b9l Chain B Residue 402 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB7b9l Fragment-Based Discovery of Novel Allosteric MEK1 Binders.
Resolution1.7 Å
Binding residue
(original residue number in PDB)		K97 L118 V127 M143 D190 D208 F209 L215 M219
Binding residue
(residue number reindexed from 1)		K57 L78 V87 M103 D150 D168 F169 L175 M179
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D190 K192 N195 D208 D217
Catalytic site (residue number reindexed from 1) D150 K152 N155 D168 D177
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:7b9l, PDBe:7b9l, PDBj:7b9l
PDBsum7b9l
PubMed33603979
UniProtQ02750|MP2K1_HUMAN Dual specificity mitogen-activated protein kinase kinase 1 (Gene Name=MAP2K1)

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