Structure of PDB 8deg Chain A Binding Site BS01

Receptor Information
>8deg Chain A (length=267) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LWEVPFEEILDLQWVGSGAQGAVFLGRFHGEEVAVKKVRDLKETDIKHLR
KLKHPNIITFKGVCTQAPCYCILMEFCAQGQLYEVLRAGRPVTPSLLVDW
SMGIAGGMNYLHLHKIIHRDLKSPNMLITYDDVVKISDFGGTVAWMAPEV
IRNEPVSEKVDIWSFGVVLWELLTGEIPYKDVDSSAIIWGVGSNSLHLPV
PSSCPDGFKILLRQCWNSKPRNRPSFRQILLHLDIASADVLSTPQETYFK
SQAEWREEVKLHFEKIK
Ligand information
Ligand IDSIQ
InChIInChI=1S/C22H25F2N7O3/c1-33-22(32)31-10-14-6-15(31)9-30(14)18-5-12(4-17(28-18)29-8-11-2-13(29)3-11)16-7-26-19(25)20(27-16)34-21(23)24/h4-5,7,11,13-15,21H,2-3,6,8-10H2,1H3,(H2,25,26)/t11-,13+,14-,15-/m0/s1
InChIKeyAPYQWPISTZCVOT-ATGSNQNLSA-N
SMILES
SoftwareSMILES
CACTVS 3.385COC(=O)N1C[CH]2C[CH]1CN2c3cc(cc(n3)N4CC5CC4C5)c6cnc(N)c(OC(F)F)n6
ACDLabs 12.01FC(F)Oc1nc(cnc1N)c1cc(nc(c1)N1CC2CC1C2)N1CC2CC1CN2C(=O)OC
OpenEye OEToolkits 2.0.7COC(=O)N1CC2CC1CN2c3cc(cc(n3)N4CC5CC4C5)c6cnc(c(n6)OC(F)F)N
CACTVS 3.385COC(=O)N1C[C@@H]2C[C@H]1CN2c3cc(cc(n3)N4CC5CC4C5)c6cnc(N)c(OC(F)F)n6
OpenEye OEToolkits 2.0.7COC(=O)N1C[C@@H]2C[C@H]1CN2c3cc(cc(n3)N4CC5CC4C5)c6cnc(c(n6)OC(F)F)N
FormulaC22 H25 F2 N7 O3
Namemethyl (1S,4S)-5-{(4P)-4-[5-amino-6-(difluoromethoxy)pyrazin-2-yl]-6-[(1R,4R)-2-azabicyclo[2.1.1]hexan-2-yl]pyridin-2-yl}-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
ChEMBL
DrugBank
ZINC
PDB chain8deg Chain A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB8deg Discovery of Potent and Selective Dual Leucine Zipper Kinase/Leucine Zipper-Bearing Kinase Inhibitors with Neuroprotective Properties in In Vitro and In Vivo Models of Amyotrophic Lateral Sclerosis.
Resolution2.79 Å
Binding residue
(original residue number in PDB)		V131 G132 S133 Q136 V139 A150 M190 E191 F192 C193 A194 G196 Q197 L243
Binding residue
(residue number reindexed from 1)		V15 G16 S17 Q20 V23 A34 M74 E75 F76 C77 A78 G80 Q81 L127
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

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Molecular Function
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Biological Process
External links
PDB RCSB:8deg, PDBe:8deg, PDBj:8deg
PDBsum8deg
PubMed36469401
UniProtQ12852|M3K12_HUMAN Mitogen-activated protein kinase kinase kinase 12 (Gene Name=MAP3K12)

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