Structure of PDB 8ous Chain A Binding Site BS01

Receptor Information
>8ous Chain A (length=265) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
WEVPFEEILDLQWVGSGAQGAVFLGRFHGEEVAVKKVRDLKETDIKHLRK
LKHPNIITFKGVCTQAPCYCILMEFCAQGQLYEVLRAGRPVTPSLLVDWS
MGIAGGMNYLHLHKIIHRDLKSPNMLITYDDVVKISDFGGTVAWMAPEVI
RNEPVSEKVDIWSFGVVLWELLTGEIPYKDVDSSAIIWGVGSNSLHLPVP
SSCPDGFKILLRQCWNSKPRNRPSFRQILLHLDIASADVLSTPQETYFKS
QAEWREEVKLHFEKI
Ligand information
Ligand IDW3I
InChIInChI=1S/C22H28F3N5O3/c1-13(2)17(31)19-28-15(14-7-16(18(26)27-8-14)33-22(23,24)25)9-30(19)21-10-20(11-21,12-21)29-3-5-32-6-4-29/h7-9,13,17,31H,3-6,10-12H2,1-2H3,(H2,26,27)/t17-,20-,21+/m0/s1
InChIKeyKAUITHCNCVKECM-DZFGPLHGSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC(C)[CH](O)c1nc(cn1C23CC(C2)(C3)N4CCOCC4)c5cnc(N)c(OC(F)(F)F)c5
CACTVS 3.385CC(C)[C@H](O)c1nc(cn1C23CC(C2)(C3)N4CCOCC4)c5cnc(N)c(OC(F)(F)F)c5
OpenEye OEToolkits 2.0.7CC(C)C(c1nc(cn1C23CC(C2)(C3)N4CCOCC4)c5cc(c(nc5)N)OC(F)(F)F)O
OpenEye OEToolkits 2.0.7CC(C)[C@@H](c1nc(cn1C23CC(C2)(C3)N4CCOCC4)c5cc(c(nc5)N)OC(F)(F)F)O
FormulaC22 H28 F3 N5 O3
Name(1S)-1-[4-[6-azanyl-5-(trifluoromethyloxy)pyridin-3-yl]-1-(3-morpholin-4-yl-1-bicyclo[1.1.1]pentanyl)imidazol-2-yl]-2-methyl-propan-1-ol
ChEMBL
DrugBank
ZINC
PDB chain8ous Chain A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8ous Discovery of IACS-52825, a Potent and Selective DLK Inhibitor for Treatment of Chemotherapy-Induced Peripheral Neuropathy.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		V131 G132 Q136 A150 M190 F192 C193 G196 Q197 L243
Binding residue
(residue number reindexed from 1)		V14 G15 Q19 A33 M73 F75 C76 G79 Q80 L126
Annotation score1
Enzymatic activity
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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:8ous, PDBe:8ous, PDBj:8ous
PDBsum8ous
PubMed37436942
UniProtQ12852|M3K12_HUMAN Mitogen-activated protein kinase kinase kinase 12 (Gene Name=MAP3K12)

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