Structure of PDB 5vo2 Chain A Binding Site BS01

Receptor Information
>5vo2 Chain A (length=269) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LWEVPFEEILDLQWVGSGAQGAVFLGRFHGEEVAVKKVRDLKETDIKHLR
KLKHPNIITFKGVCTQAPCYCILMEFCAQGQLYEVLRAGRPVTPSLLVDW
SMGIAGGMNYLHLHKIIHRDLKSPNMLITYDDVVKISDFGFAGTVAWMAP
EVIRNEPVSEKVDIWSFGVVLWELLTGEIPYKDVDSSAIIWGVGSNSLHL
PVPSSCPDGFKILLRQCWNSKPRNRPSFRQILLHLDIASADVLSTPQETY
FKSQAEWREEVKLHFEKIK
Ligand information
Ligand ID9FV
InChIInChI=1S/C20H26F3N5O/c1-12(2)28-18(13-3-5-27(6-4-13)15-10-29-11-15)8-17(26-28)14-7-16(20(21,22)23)19(24)25-9-14/h7-9,12-13,15H,3-6,10-11H2,1-2H3,(H2,24,25)
InChIKeyTWYUPZIQFNEHLH-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC(C)n1nc(cc1C2CCN(CC2)C3COC3)c4cnc(N)c(c4)C(F)(F)F
ACDLabs 12.01c1nc(c(C(F)(F)F)cc1c2cc(n(C(C)C)n2)C3CCN(CC3)C4COC4)N
OpenEye OEToolkits 2.0.6CC(C)n1c(cc(n1)c2cc(c(nc2)N)C(F)(F)F)C3CCN(CC3)C4COC4
FormulaC20 H26 F3 N5 O
Name5-{5-[1-(oxetan-3-yl)piperidin-4-yl]-1-(propan-2-yl)-1H-pyrazol-3-yl}-3-(trifluoromethyl)pyridin-2-amine
ChEMBLCHEMBL3719126
DrugBank
ZINCZINC000146510197
PDB chain5vo2 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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PDB5vo2 Selective Inhibitors of Dual Leucine Zipper Kinase (DLK, MAP3K12) with Activity in a Model of Alzheimer's Disease.
Resolution2.96 Å
Binding residue
(original residue number in PDB)		V131 Q136 V139 A150 M190 E191 F192 C193 G196 Q197 L243
Binding residue
(residue number reindexed from 1)		V15 Q20 V23 A34 M74 E75 F76 C77 G80 Q81 L127
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.81,Ki=0.154uM
BindingDB: Ki=154nM,IC50=1900nM
Enzymatic activity
Catalytic site (original residue number in PDB) D236 K238 P240 N241 D254 T273
Catalytic site (residue number reindexed from 1) D120 K122 P124 N125 D138 T144
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:5vo2, PDBe:5vo2, PDBj:5vo2
PDBsum5vo2
PubMed28929759
UniProtQ12852|M3K12_HUMAN Mitogen-activated protein kinase kinase kinase 12 (Gene Name=MAP3K12)

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