Structure of PDB 5ceo Chain A Binding Site BS01

Receptor Information
>5ceo 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 ID50D
InChIInChI=1S/C23H26F2N6O/c24-23(25)4-8-31(15-23)22-11-18(17-2-6-30(7-3-17)19-13-32-14-19)10-21(29-22)28-20-9-16(12-26)1-5-27-20/h1,5,9-11,17,19H,2-4,6-8,13-15H2,(H,27,28,29)
InChIKeyRHFIAUKMKYHHFA-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385FC1(F)CCN(C1)c2cc(cc(Nc3cc(ccn3)C#N)n2)C4CCN(CC4)C5COC5
OpenEye OEToolkits 1.9.2c1cnc(cc1C#N)Nc2cc(cc(n2)N3CCC(C3)(F)F)C4CCN(CC4)C5COC5
FormulaC23 H26 F2 N6 O
Name2-[[6-[3,3-bis(fluoranyl)pyrrolidin-1-yl]-4-[1-(oxetan-3-yl)piperidin-4-yl]pyridin-2-yl]amino]pyridine-4-carbonitrile
ChEMBLCHEMBL3393333
DrugBank
ZINCZINC000207101276
PDB chain5ceo 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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PDB5ceo 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).
Resolution2.28 Å
Binding residue
(original residue number in PDB)		G132 G134 V139 A150 F192 C193 G196 L243
Binding residue
(residue number reindexed from 1)		G16 G18 V23 A34 F76 C77 G80 L127
Annotation score1
Binding affinityMOAD: Ki<0.0005uM
PDBbind-CN: -logKd/Ki=9.30,Ki<0.0005uM
BindingDB: Ki=<0.500000nM,IC50=30nM
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:5ceo, PDBe:5ceo, PDBj:5ceo
PDBsum5ceo
PubMed26431428
UniProtQ12852|M3K12_HUMAN Mitogen-activated protein kinase kinase kinase 12 (Gene Name=MAP3K12)

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