Structure of PDB 8u37 Chain A Binding Site BS01

Receptor Information
>8u37 Chain A (length=320) 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
GCGPEGERDVREHAFFRRIDWEKLENREIQPPFKPKGQPVLTPPDQLVIA
NIDQSDFEGFEYVNPQFVHP
Ligand information
Ligand IDV5U
InChIInChI=1S/C22H23F3N8O3/c1-35-17-11-33(8-5-12(17)26)15-4-7-28-9-13(15)32-21(34)19-20(27)30-10-14(31-19)18-16(3-2-6-29-18)36-22(23,24)25/h2-4,6-7,9-10,12,17H,5,8,11,26H2,1H3,(H2,27,30)(H,32,34)/t12-,17+/m0/s1
InChIKeyFEFAAFLIBQXOAO-YVEFUNNKSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CO[C@H]1CN(CC[C@@H]1N)c2ccncc2NC(=O)c3c(ncc(n3)c4c(cccn4)OC(F)(F)F)N
ACDLabs 12.01FC(F)(F)Oc1cccnc1c1cnc(N)c(n1)C(=O)Nc1cnccc1N1CCC(N)C(C1)OC
OpenEye OEToolkits 2.0.7COC1CN(CCC1N)c2ccncc2NC(=O)c3c(ncc(n3)c4c(cccn4)OC(F)(F)F)N
CACTVS 3.385CO[CH]1CN(CC[CH]1N)c2ccncc2NC(=O)c3nc(cnc3N)c4ncccc4OC(F)(F)F
CACTVS 3.385CO[C@@H]1CN(CC[C@@H]1N)c2ccncc2NC(=O)c3nc(cnc3N)c4ncccc4OC(F)(F)F
FormulaC22 H23 F3 N8 O3
Name(6M)-3-amino-N-{4-[(3R,4S)-4-amino-3-methoxypiperidin-1-yl]pyridin-3-yl}-6-[3-(trifluoromethoxy)pyridin-2-yl]pyrazine-2-carboxamide
ChEMBL
DrugBank
ZINC
PDB chain8u37 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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PDB8u37 Discovery of Darovasertib (NVP-LXS196), a Pan-PKC Inhibitor for the Treatment of Metastatic Uveal Melanoma.
Resolution2.48 Å
Binding residue
(original residue number in PDB)		G346 V353 E418 Y419 V420 D467 M470 A480 D481
Binding residue
(residue number reindexed from 1)		G15 V22 E87 Y88 V89 D136 M139 A149 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

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Molecular Function
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Biological Process
External links
PDB RCSB:8u37, PDBe:8u37, PDBj:8u37
PDBsum8u37
PubMed38198520
UniProtP17252|KPCA_HUMAN Protein kinase C alpha type (Gene Name=PRKCA)

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