Target Binding Site Detail
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T83174 | Target Info | |||
| Target Name | Protein kinase C iota (PRKCI) | ||||
| Synonyms | nPKC-iota; aPKC-lambda/iota; Protein kinase C iota type; PRKC-lambda/iota; DXS1179E; Atypical protein kinase C-lambda/iota | ||||
| Target Type | Literature-reported Target | ||||
| Gene Name | PRKCI | ||||
| 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: 1ZRZ Crystal Structure of the Catalytic Domain of Atypical Protein Kinase C-iota | ||||||
| Method | X-ray diffraction | Resolution | 3.00 Å | Mutation | Yes | [1] |
| PDB Sequence |
LGLQDFDLLR
249 VIGRGSYAKV259 LLVRLKKTDR269 IYAMKVVKKE279 LVNDDEDIDW289 VQTEKHVFEQ 299 ASNHPFLVGL309 HSCFQTESRL319 FFVIEYVNGG329 DLMFHMQRQR339 KLPEEHARFY 349 SAEISLALNY359 LHERGIIYRD369 LKLDNVLLDS379 EGHIKLTDYG389 MCKEGLRPGD 399 TTSFCGTPNY410 IAPEILRGED420 YGFSVDWWAL430 GVLMFEMMAG440 RSPFDQNTED 459 YLFQVILEKQ469 IRIPRSMSVK479 AASVLKSFLN489 KDPKERLGCL499 PQTGFADIQG 509 HPFFRNVDWD519 MMEQKQVVPP529 FKPVQLPDDD559 DIVRKIDQSE569 FEGFEYINPL 579
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| PDB ID: 5LI1 Structure of a Par3-inhibitory peptide bound to PKCiota core kinase domain | ||||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [2] |
| PDB Sequence |
SFSLGLQDFD
255 LLRVIGRGSY265 AKVLLVRLKK275 TDRIYAMKVV285 KKELVNDDED295 IDWVQTEKHV 305 FEQASNHPFL315 VGLHSCFQTE325 SRLFFVIEYV335 NGGDLMFHMQ345 RQRKLPEEHA 355 RFYSAEISLA365 LNYLHERGII375 YRDLKLDNVL385 LDSEGHIKLT395 DYGMCKEGLR 405 PGDTTSFCGT416 PNYIAPEILR426 GEDYGFSVDW436 WALGVLMFEM446 MAGRSPFDIT 466 EDYLFQVILE476 KQIRIPRLSV487 KAASVLKSFL497 NKDPKERLGC507 HPQTGFADIQ 517 GHPFFRNVDW527 DMMEQKQVVP537 PFKPNISGEF547 GLDNFDSQFT557 NEPVQLPDDD 568 DIVRKIDQSE578 FEGFEYINPL588 L
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| PDB ID: 5LI9 Structure of a nucleotide-bound form of PKCiota core kinase domain | ||||||
| Method | X-ray diffraction | Resolution | 1.79 Å | Mutation | No | [2] |
| PDB Sequence |
FSLGLQDFDL
256 LRVIGRGSYA266 KVLLVRLKKT276 DRIYAMKVVK286 KELVNDDEDI296 DWVQTEKHVF 306 EQASNHPFLV316 GLHSCFQTES326 RLFFVIEYVN336 GGDLMFHMQR346 QRKLPEEHAR 356 FYSAEISLAL366 NYLHERGIIY376 RDLKLDNVLL386 DSEGHIKLTD396 YGMCKEGLRP 406 GDTTSFCGTP417 NYIAPEILRG427 EDYGFSVDWW437 ALGVLMFEMM447 AGRSPFTEDY 469 LFQVILEKQI479 RIPRSLSVKA489 ASVLKSFLNK499 DPKERLGCHP509 QTGFADIQGH 519 PFFRNVDWDM529 MEQKQVVPPF539 KPNISGEFGL549 DNFDSQFTNE559 PVQLPDDDDI 570 VRKIDQSEFE580 GFEYINPLL
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| PDB ID: 3ZH8 A novel small molecule aPKC inhibitor | ||||||
| Method | X-ray diffraction | Resolution | 2.74 Å | Mutation | Yes | [3] |
| PDB Sequence |
SLGLQDFDLL
248 RVIGRGSYAK258 VLLVRLKKTD268 RIYAMKVVKK278 ELVNDDEDID288 WVQTEKHVFE 298 QASNHPFLVG308 LHSCFQTESR318 LFFVIEYVNG328 GDLMFHMQRQ338 RKLPEEHARF 348 YSAEISLALN358 YLHERGIIYR368 DLKLDNVLLD378 SEGHIKLTDY388 GMCKEGLRPG 398 DTTSFCGTPN409 YIAPEILRGE419 DYGFSVDWWA429 LGVLMFEMMA439 GRSPFDIVNT 457 EDYLFQVILE467 KQIRIPRSLS477 VKAASVLKSF487 LNKDPKERLG497 CHPQTGFADI 507 QGHPFFRNVD517 WDMMEQKQVV527 PPFKPNISGE537 QLPDDDDIVR563 KIDQSEFEGF 573 EYINPLLM
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .TPO or .TPO2 or .TPO3 or :3TPO;style chemicals stick;color identity;select .A:258 or .A:277 or .A:286 or .A:318 or .A:368 or .A:392 or .A:401 or .A:402 or .A:404 or .A:405 or .A:415 or .A:421 or .A:553 or .A:554 or .A:556 or .A:557; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| PDB ID: 5LIH Structure of a peptide-substrate bound to PKCiota core kinase domain | ||||||
| Method | X-ray diffraction | Resolution | 3.25 Å | Mutation | No | [2] |
| PDB Sequence |
SLGLQDFDLL
257 RVIGRGSYAK267 VLLVRLKKTD277 RIYAMKVVKK287 ELVWVQTEKH304 VFEQASNHPF 314 LVGLHSCFQT324 ESRLFFVIEY334 VNGGDLMFHM344 QRQRKLPEEH354 ARFYSAEISL 364 ALNYLHERGI374 IYRDLKLDNV384 LLDSEGHIKL394 TDYGMCKEGL404 RPGDTTSFCG 415 TPNYIAPEIL425 RGEDYGFSVD435 WWALGVLMFE445 MMAGRSPFDI455 QNTEDYLFQV 473 ILEKQIRIPR483 SLSVKAASVL493 KSFLNKDPKE503 RLGCHPQTGF513 ADIQGHPFFR 523 NVDWDMMEQK533 QVVPPFKPNI543 SGEFGLDNFD553 SQFTNEPVQL563 PDDDDIVRKI 574 DQSEFEGFEY584 INPL
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .TPO or .TPO2 or .TPO3 or :3TPO;style chemicals stick;color identity;select .A:262 or .A:267 or .A:286 or .A:327 or .A:377 or .A:401 or .A:410 or .A:411 or .A:413 or .A:414 or .A:424 or .A:430 or .A:562 or .A:563 or .A:565 or .A:566; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| PDB ID: 3A8W Crystal Structure of PKCiota kinase domain | ||||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | No | [4] |
| PDB Sequence |
MDPLGLQDFD
246 LLRVIGRGSY256 AKVLLVRLKK266 TDRIYAMKVV276 KKELVNIDWV290 QTEKHVFEQA 300 SNHPFLVGLH310 SCFQTESRLF320 FVIEYVNGGD330 LMFHMQRQRK340 LPEEHARFYS 350 AEISLALNYL360 HERGIIYRDL370 KLDNVLLDSE380 GHIKLTDYGM390 CKEGLRPGDT 400 TSFCGTPNYI411 APEILRGEDY421 GFSVDWWALG431 VLMFEMMAGR441 SPFDTEDYLF 462 QVILEKQIRI472 PRSLSVKAAS482 VLKSFLNKDP492 KERLGCHPQT502 GFADIQGHPF 512 FRNVDWDMME522 QKQVVPPFKP532 NISGEFGLDN542 FDSQFTNEPV552 QLPDDDDIVR 563 KIDQSEFEGF573 EYINPL
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .TPO or .TPO2 or .TPO3 or :3TPO;style chemicals stick;color identity;select .A:253 or .A:258 or .A:277 or .A:318 or .A:368 or .A:392 or .A:401 or .A:402 or .A:404 or .A:405 or .A:415 or .A:421 or .A:550 or .A:553 or .A:554 or .A:556 or .A:557; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| PDB ID: 6ILZ Crystal structure of PKCiota in complex with inhibitor | ||||||
| Method | X-ray diffraction | Resolution | 3.26 Å | Mutation | No | [5] |
| PDB Sequence |
FDLLRVIGRG
263 SYAKVLLVRL273 DRIYAMKVVK286 KELVNDDEDI296 DWVQTEKHVF306 EQASNHPFLV 316 GLHSCFQTES326 RLFFVIEYVN336 GGDLMFHMQR346 QRKLPEEHAR356 FYSAEISLAL 366 NYLHERGIIY376 RDLKLDNVLL386 DSEGHIKLTD396 YGMCKEGLRP406 GDTTSFCGTP 417 NYIAPEILRG427 EDYGFSVDWW437 ALGVLMFEMM447 AGRSPFDIED468 YLFQVILEKQ 478 IRIPRSLSVK488 AASVLKSFLN498 KDPKERLGCH508 PQTGFADIQG518 HPFFRNVDWD 528 MMEQKQVVPP538 FKPNISGEFG548 LDNFDSQFTN558 EPVQLPDDDD569 IVRKIDQSEF 579 EGFEYINP
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .TPO or .TPO2 or .TPO3 or :3TPO;style chemicals stick;color identity;select .A:262 or .A:286 or .A:327 or .A:401 or .A:410 or .A:411 or .A:413 or .A:414 or .A:562 or .A:563 or .A:565 or .A:566; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Crystal structure of the catalytic domain of human atypical protein kinase C-iota reveals interaction mode of phosphorylation site in turn motif. J Mol Biol. 2005 Sep 30;352(4):918-31. | ||||
| REF 2 | aPKC Inhibition by Par3 CR3 Flanking Regions Controls Substrate Access and Underpins Apical-Junctional Polarization. Dev Cell. 2016 Aug 22;38(4):384-98. | ||||
| REF 3 | Adenosine-binding motif mimicry and cellular effects of a thieno[2,3-d]pyrimidine-based chemical inhibitor of atypical protein kinase C isoenzymes. Biochem J. 2013 Apr 15;451(2):329-42. | ||||
| REF 4 | Structures of the PKC-iota kinase domain in its ATP-bound and apo forms reveal defined structures of residues 533-551 in the C-terminal tail and their roles in ATP binding. Acta Crystallogr D Biol Crystallogr. 2010 May;66(Pt 5):577-83. | ||||
| REF 5 | Fragment-based Discovery of a Small-Molecule Protein Kinase C-iota Inhibitor Binding Post-kinase Domain Residues. ACS Med Chem Lett. 2019 Feb 15;10(3):318-323. | ||||
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