Structure of PDB 5cep Chain A Binding Site BS01

Receptor Information
>5cep 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 ID50E
InChIInChI=1S/C17H22F3N5/c1-11(2)25-14(12-3-6-21-7-4-12)10-16(24-25)23-15-9-13(5-8-22-15)17(18,19)20/h5,8-12,21H,3-4,6-7H2,1-2H3,(H,22,23,24)
InChIKeyVBUUATKGJOATLP-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC(C)n1nc(Nc2cc(ccn2)C(F)(F)F)cc1C3CCNCC3
OpenEye OEToolkits 1.9.2CC(C)n1c(cc(n1)Nc2cc(ccn2)C(F)(F)F)C3CCNCC3
FormulaC17 H22 F3 N5
NameN-(5-piperidin-4-yl-1-propan-2-yl-pyrazol-3-yl)-4-(trifluoromethyl)pyridin-2-amine
ChEMBLCHEMBL3629009
DrugBank
ZINCZINC000263621115
PDB chain5cep 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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PDB5cep Scaffold-Hopping and Structure-Based Discovery of Potent, Selective, And Brain Penetrant N-(1H-Pyrazol-3-yl)pyridin-2-amine Inhibitors of Dual Leucine Zipper Kinase (DLK, MAP3K12).
Resolution1.99 Å
Binding residue
(original residue number in PDB)		G132 Q136 V139 A150 M190 F192 C193 G196 Q197 L243
Binding residue
(residue number reindexed from 1)		G16 Q20 V23 A34 M74 F76 C77 G80 Q81 L127
Annotation score1
Binding affinityMOAD: Ki=0.145uM
PDBbind-CN: -logKd/Ki=6.84,Ki=0.145uM
BindingDB: Ki=145nM
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

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Molecular Function
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Biological Process
External links
PDB RCSB:5cep, PDBe:5cep, PDBj:5cep
PDBsum5cep
PubMed26431428
UniProtQ12852|M3K12_HUMAN Mitogen-activated protein kinase kinase kinase 12 (Gene Name=MAP3K12)

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