Structure of PDB 6oyw Chain A Binding Site BS01

Receptor Information
>6oyw Chain A (length=261) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LEYDYEYDENGDRVVLGKGTYGIVYAGRDLSNQVRIAIKEIPERDSRYSQ
PLHEEIALHKHLKHKNIVQYLGSFSENGFIKIFMEQVPGGSLSALLRSKW
GPLKDNEQTIGFYTKQILEGLKYLHDNQIVHRDIKGDNVLINTYSGVLKI
SDFGTSKRLCTEEFTGTLQYMAPEIIDKGYGKAADIWSLGCTIIEMATGK
PPFYELGEPQAAMFKVGMFKVHPEIPESMSAEAKAFILKCFEPDPDKRAC
ANDLLVDEFLK
Ligand information
Ligand IDNKJ
InChIInChI=1S/C19H19N5O2/c1-13-6-5-11-26-16-9-3-2-7-14(16)19(25)22-17-10-4-8-15(21-17)18-23-20-12-24(13)18/h2-4,7-10,12-13H,5-6,11H2,1H3,(H,21,22,25)/t13-/m0/s1
InChIKeyLZTAURWQYWWPLU-ZDUSSCGKSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7C[C@H]1CCCOc2ccccc2C(=O)Nc3cccc(n3)-c4n1cnn4
OpenEye OEToolkits 2.0.7CC1CCCOc2ccccc2C(=O)Nc3cccc(n3)-c4n1cnn4
CACTVS 3.385C[CH]1CCCOc2ccccc2C(=O)Nc3cccc(n3)c4nncn14
CACTVS 3.385C[C@H]1CCCOc2ccccc2C(=O)Nc3cccc(n3)c4nncn14
ACDLabs 12.01c3cc4NC(=O)c1ccccc1OCCCC(C)n2c(nnc2)c(c3)n4
FormulaC19 H19 N5 O2
Name(19S)-19-methyl-16,17,18,19-tetrahydro-8,4-(azeno)[1,2,4]triazolo[4,3-f][1,6,13]benzoxadiazacyclohexadecin-10(9H)-one
ChEMBLCHEMBL4514925
DrugBank
ZINC
PDB chain6oyw Chain A Residue 1001 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6oyw Rational Design and Optimization of a Novel Class of Macrocyclic Apoptosis Signal-Regulating Kinase 1 Inhibitors.
Resolution2.603 Å
Binding residue
(original residue number in PDB)		L686 K709 M754 E755 Q756 V757 G760 L810 S821 D822
Binding residue
(residue number reindexed from 1)		L16 K39 M84 E85 Q86 V87 G90 L140 S151 D152
Annotation score1
Binding affinityBindingDB: IC50=4.0nM
Enzymatic activity
Catalytic site (original residue number in PDB) D803 K805 D807 N808 D822 T842
Catalytic site (residue number reindexed from 1) D133 K135 D137 N138 D152 T167
Enzyme Commision number 2.7.11.25: mitogen-activated protein kinase 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:6oyw, PDBe:6oyw, PDBj:6oyw
PDBsum6oyw
PubMed31710475
UniProtQ99683|M3K5_HUMAN Mitogen-activated protein kinase kinase kinase 5 (Gene Name=MAP3K5)

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