Binding Site Information of Target
| 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 | |||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| Ligand Name: Adenosine triphosphate | Ligand Info | |||||
| Structure Description | Crystal Structure of PKCiota kinase domain | PDB:3A8W | ||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | No | [1] |
| 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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ILE251
3.648
GLY252
3.545
ARG253
3.856
GLY254
3.334
SER255
2.851
TYR256
2.703
ALA257
2.744
VAL259
3.460
ALA272
3.902
LYS274
2.719
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| Ligand Name: Bisindolylmaleimide-I | Ligand Info | |||||
| Structure Description | Crystal Structure of the Catalytic Domain of Atypical Protein Kinase C-iota | PDB:1ZRZ | ||||
| Method | X-ray diffraction | Resolution | 3.00 Å | Mutation | Yes | [2] |
| 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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| Ligand Name: AMP-PNP | Ligand Info | |||||
| Structure Description | Structure of a Par3-inhibitory peptide bound to PKCiota core kinase domain | PDB:5LI1 | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [3] |
| 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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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .ANP or .ANP2 or .ANP3 or :3ANP;style chemicals stick;color identity;select .A:260 or .A:261 or .A:262 or .A:263 or .A:264 or .A:265 or .A:266 or .A:268 or .A:281 or .A:283 or .A:316 or .A:332 or .A:333 or .A:334 or .A:335 or .A:339 or .A:382 or .A:383 or .A:385 or .A:395 or .A:396 or .A:552; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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ILE260
3.856
GLY261
3.596
ARG262
3.804
GLY263
3.046
SER264
3.288
TYR265
2.952
ALA266
2.802
VAL268
3.200
ALA281
3.621
LYS283
2.887
VAL316
4.095
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| Ligand Name: L-serine-O-phosphate | Ligand Info | |||||
| Structure Description | Structure of a Par3-inhibitory peptide bound to PKCiota core kinase domain | PDB:5LI1 | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [3] |
| 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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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .SEP or .SEP2 or .SEP3 or :3SEP;style chemicals stick;color identity;select .A:349 or .A:352 or .A:482 or .A:483 or .A:485 or .A:486; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: L-betagamma-meATP | Ligand Info | |||||
| Structure Description | Structure of a nucleotide-bound form of PKCiota core kinase domain | PDB:5LI9 | ||||
| Method | X-ray diffraction | Resolution | 1.79 Å | Mutation | No | [3] |
| 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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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .ACP or .ACP2 or .ACP3 or :3ACP;style chemicals stick;color identity;select .A:260 or .A:261 or .A:262 or .A:263 or .A:264 or .A:265 or .A:266 or .A:268 or .A:281 or .A:283 or .A:298 or .A:302 or .A:316 or .A:332 or .A:333 or .A:334 or .A:335 or .A:336 or .A:339 or .A:378 or .A:380 or .A:382 or .A:383 or .A:385 or .A:395 or .A:396 or .A:552; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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ILE260
3.539
GLY261
3.229
ARG262
2.892
GLY263
2.514
SER264
2.202
TYR265
2.523
ALA266
2.804
VAL268
3.265
ALA281
3.614
LYS283
2.622
TRP298
3.244
GLU302
4.388
VAL316
3.333
ILE332
2.832
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| Ligand Name: Phosphonothreonine | Ligand Info | |||||
| Structure Description | Structure of a nucleotide-bound form of PKCiota core kinase domain | PDB:5LI9 | ||||
| Method | X-ray diffraction | Resolution | 1.79 Å | Mutation | No | [3] |
| 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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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:559 or .A:562 or .A:563 or .A:565 or .A:566; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: adenosine diphosphate | Ligand Info | |||||
| Structure Description | Structure of a peptide-substrate bound to PKCiota core kinase domain | PDB:5LIH | ||||
| Method | X-ray diffraction | Resolution | 3.25 Å | Mutation | No | [3] |
| 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 .ADP or .ADP2 or .ADP3 or :3ADP;style chemicals stick;color identity;select .A:260 or .A:261 or .A:262 or .A:263 or .A:264 or .A:265 or .A:266 or .A:268 or .A:281 or .A:283 or .A:316 or .A:332 or .A:333 or .A:334 or .A:335 or .A:339 or .A:382 or .A:383 or .A:385 or .A:395 or .A:396 or .A:552; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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ILE260
3.801
GLY261
3.684
ARG262
3.904
GLY263
3.235
SER264
3.494
TYR265
3.190
ALA266
2.776
VAL268
3.301
ALA281
3.674
LYS283
3.400
VAL316
4.128
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| Ligand Name: (2s)-3-Phenyl-N~1~-[2-(Pyridin-4-Yl)-5,6,7,8-Tetrahydro[1]benzothieno[2,3-D]pyrimidin-4-Yl]propane-1,2-Diamine | Ligand Info | |||||
| Structure Description | A novel small molecule aPKC inhibitor | PDB:3ZH8 | ||||
| Method | X-ray diffraction | Resolution | 2.74 Å | Mutation | Yes | [4] |
| 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 .C58 or .C582 or .C583 or :3C58;style chemicals stick;color identity;select .A:251 or .A:252 or .A:253 or .A:254 or .A:256 or .A:257 or .A:258 or .A:259 or .A:272 or .A:274 or .A:307 or .A:323 or .A:324 or .A:325 or .A:326 or .A:327 or .A:328 or .A:329 or .A:330 or .A:373 or .A:374 or .A:376 or .A:386 or .A:387; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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ILE251
2.464
GLY252
3.259
ARG253
3.368
GLY254
3.360
TYR256
3.302
ALA257
3.288
LYS258
4.056
VAL259
3.609
ALA272
3.889
LYS274
3.658
VAL307
4.007
ILE323
4.066
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| Ligand Name: Aluminum fluoride | Ligand Info | |||||
| Structure Description | Structure of a peptide-substrate bound to PKCiota core kinase domain | PDB:5LIH | ||||
| Method | X-ray diffraction | Resolution | 3.25 Å | Mutation | No | [3] |
| 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 .AF3 or .AF32 or .AF33 or :3AF3;style chemicals stick;color identity;select .A:263 or .A:264 or .A:265 or .A:377 or .A:378 or .A:379 or .A:380 or .A:382 or .A:383 or .A:396 or .A:399 or .A:414 or .A:415 or .A:416 or .A:419 or .A:420 or .A:421 or .A:424 or .A:434 or .A:435 or .A:438; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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GLY263
3.766
SER264
2.865
TYR265
4.182
ARG377
3.471
ASP378
3.710
LEU379
4.504
LYS380
3.182
ASP382
4.769
ASN383
3.027
ASP396
2.467
MET399
4.937
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| Ligand Name: PKC-iota inhibitor 1 | Ligand Info | |||||
| Structure Description | Crystal structure of PKCiota in complex with inhibitor | PDB:6ILZ | ||||
| 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 .AFU or .AFU2 or .AFU3 or :3AFU;style chemicals stick;color identity;select .A:260 or .A:261 or .A:268 or .A:281 or .A:283 or .A:316 or .A:332 or .A:333 or .A:334 or .A:335 or .A:339 or .A:385 or .A:395 or .A:396 or .A:552 or .A:553 or .A:554 or .A:555; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | 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 2 | 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 3 | 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 4 | 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 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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