Target Binding Site Detail
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T12808 | Target Info | |||
| Target Name | Protein kinase C alpha (PRKCA) | ||||
| Synonyms | Protein kinase C alpha type; PRKACA; PKCalpha; PKCA; PKC-alpha; PKC-A | ||||
| Target Type | Successful Target | ||||
| Gene Name | PRKCA | ||||
| Biochemical Class | Kinase | ||||
| UniProt ID | |||||
| Ligand General Information | Top | ||||
|---|---|---|---|---|---|
| Ligand Name | Phosphonothreonine | Ligand Info | |||
| Canonical SMILES | CC(C(C(=O)O)N)OP(=O)(O)O | ||||
| InChI | 1S/C4H10NO6P/c1-2(3(5)4(6)7)11-12(8,9)10/h2-3H,5H2,1H3,(H,6,7)(H2,8,9,10)/t2-,3+/m1/s1 | ||||
| InChIKey | USRGIUJOYOXOQJ-GBXIJSLDSA-N | ||||
| PubChem Compound ID | 3246323 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 3IW4 Crystal structure of PKC alpha in complex with NVP-AEB071 | ||||||
| Method | X-ray diffraction | Resolution | 2.80 Å | Mutation | Yes | [1] |
| PDB Sequence |
LDRVKLTDFN
340 FLMVLGKGSF350 GKVMLADRKG360 TEELYAIKIL370 KKDVVIQDDD380 VECTMVEKRV 390 LALLDKPPFL400 TQLHSCFQTV410 DRLYFVMEYV420 NGGDLMYHIQ430 QVGKFKEPQA 440 VFYAAEISIG450 LFFLHKRGII460 YRDLKLDNVM470 LDSEGHIKIA480 DFGMCKEHMM 490 DGVTTREFCG500 TPDYIAPEII510 AYQPYGKSVD520 WWAYGVLLYE530 MLAGQPPFDG 540 EDEDELFQSI550 MEHNVSYPKS560 LSKEAVSICK570 GLMTKHPAKR580 LGCGPEGERD 590 VREHAFFRRI600 DWEKLENREI610 QPPFKPKVFD627 KFFTRGQPVL637 PPDQLVIANI 648 DQSDFEGFYV659 NPQFVHPILQ669
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| PDB ID: 4RA4 Crystal Structure of Human Protein Kinase C Alpha in Complex with Compound 28 ((R)-6-((3S,4S)-1,3-Dimethyl-piperidin-4-yl)-7-(2-fluoro-phenyl)-4-methyl-2,10-dihydro-9-oxa-1,2,4a-triaza-phenanthren-3-one) | ||||||
| Method | X-ray diffraction | Resolution | 2.63 Å | Mutation | Yes | [2] |
| PDB Sequence |
DRVKLTDFNF
341 LMVLGKGSFG351 KVMLADRKGT361 EELYAIKILK371 KDVVIQDDDV381 ECTMVEKRVL 391 ALLDKPPFLT401 QLHSCFQTVD411 RLYFVMEYVN421 GGDLMYHIQQ431 VGKFKEPQAV 441 FYAAEISIGL451 FFLHKRGIIY461 RDLKLDNVML471 DSEGHIKIAD481 FGMCKEHMMD 491 GVTTRFCGTP502 DYIAPEIIAY512 QPYGKSVDWW522 AYGVLLYEML532 AGQPPFDGED 542 EDELFQSIME552 HNVSYPKSLS562 KEAVSICKGL572 MTKHPAKRLG582 CGPEGERDVR 592 EHAFFRRIDW602 EKLENREIQP612 PFKPKGQPVL637 PPDQLVIANI648 DQSDFEGFYV 659 NPQFVHP
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Discovery of 3-(1H-indol-3-yl)-4-[2-(4-methylpiperazin-1-yl)quinazolin-4-yl]pyrrole-2,5-dione (AEB071), a potent and selective inhibitor of protein kinase C isotypes. J Med Chem. 2009 Oct 22;52(20):6193-6. | ||||
| REF 2 | Optimized protein kinase C-Theta (PKC-Theta) inhibitors reveal only modest anti-inflammatory efficacy in a rodent model of arthritis. J Med Chem. 2015 Jan 8;58(1):333-46. | ||||
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