Structure of PDB 8uak Chain A Binding Site BS01

Receptor Information
>8uak Chain A (length=319) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DRVKLTDFNFLMVLGKGSFGKVMLADRKGTEELYAIKILKKDVVIQDDDV
ECTMVEKRVLALLDKPPFLTQLHSCFQTVDRLYFVMEYVNGGDLMYHIQQ
VGKFKEPQAVFYAAEISIGLFFLHKRGIIYRNLKLDNVMLDSEGHIKIAD
FGMCKEHMMDGVTTRTFCGTPDYIAPEIIAYQPYGKSVDWWAYGVLLYEM
LAGQPPFDGEDEDELFQSIMEHNVSYPKSLSKEAVSICKGLMTKHPAKRL
GCGPEGERDVREHAFFRRIDWEKLENREIQPPFKPKVPVLTPPDQLVIAN
IDQSDFEGFEYVNPQFVHP
Ligand information
Ligand IDW39
InChIInChI=1S/C22H23F3N8O/c1-21(27)6-10-33(11-7-21)15-5-3-9-29-19(15)32-20(34)17-18(26)30-12-14(31-17)16-13(22(23,24)25)4-2-8-28-16/h2-5,8-9,12H,6-7,10-11,27H2,1H3,(H2,26,30)(H,29,32,34)
InChIKeyXXJXHXJWQSCNPX-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC1(CCN(CC1)c2cccnc2NC(=O)c3c(ncc(n3)c4c(cccn4)C(F)(F)F)N)N
CACTVS 3.385CC1(N)CCN(CC1)c2cccnc2NC(=O)c3nc(cnc3N)c4ncccc4C(F)(F)F
ACDLabs 12.01FC(F)(F)c1cccnc1c1cnc(N)c(n1)C(=O)Nc1ncccc1N1CCC(C)(N)CC1
FormulaC22 H23 F3 N8 O
Name(6M)-3-amino-N-[3-(4-amino-4-methylpiperidin-1-yl)pyridin-2-yl]-6-[3-(trifluoromethyl)pyridin-2-yl]pyrazine-2-carboxamide
ChEMBL
DrugBank
ZINC
PDB chain8uak Chain A Residue 701 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8uak Discovery of Darovasertib (NVP-LXS196), a Pan-PKC Inhibitor for the Treatment of Metastatic Uveal Melanoma.
Resolution2.82 Å
Binding residue
(original residue number in PDB)		L345 G346 F350 V353 T401 V420 D467 M470 D481
Binding residue
(residue number reindexed from 1)		L14 G15 F19 V22 T70 V89 D136 M139 D150
Annotation score1
Enzymatic activity
Enzyme Commision number 2.7.11.13: protein kinase C.
Gene Ontology
Molecular Function
GO:0004672 protein kinase activity
GO:0004674 protein serine/threonine kinase activity
GO:0004697 diacylglycerol-dependent serine/threonine 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:8uak, PDBe:8uak, PDBj:8uak
PDBsum8uak
PubMed38198520
UniProtP17252|KPCA_HUMAN Protein kinase C alpha type (Gene Name=PRKCA)

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