Binding Site Information of Target
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T50224 | Target Info | |||
| Target Name | Ribosomal protein S6 kinase alpha-5 (RSK5) | ||||
| Synonyms | S6K-alpha-5; RSKL; RSK-like protein kinase; Nuclear mitogen- and stress-activated protein kinase 1; MSK1; 90 kDa ribosomal protein S6 kinase 5 | ||||
| Target Type | Patented-recorded Target | ||||
| Gene Name | RPS6KA5 | ||||
| Biochemical Class | Kinase | ||||
| UniProt ID | |||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| Ligand Name: AMP-PNP | Ligand Info | |||||
| Structure Description | Crystal structure of the C-terminal kinase domain of msk1 in complex with AMP-PNP | PDB:3KN5 | ||||
| Method | X-ray diffraction | Resolution | 2.40 Å | Mutation | No | [1] |
| PDB Sequence |
KDSPFYQHYD
424 LDLKDKPLGE434 GSFSICRKCV444 HKKSNQAFAV454 KIISKRMEAN464 TQKEITALKL 474 CEGHPNIVKL484 HEVFHDQLHT494 FLVMELLNGG504 ELFERIKKKK514 HFSETEASYI 524 MRKLVSAVSH534 MHDVGVVHRD544 LKPENLLFTD554 LEIKIIDFGF568 ARLKPPNGYD 600 ESCDLWSLGV610 ILYTMLSGQV620 PFQCTSAVEI637 MKKIKKGDFS647 FEGEAWKNVS 657 QEAKDLIQGL667 LTVDPNKRLK677 MSGLRYNEWL687 QDGSQLSSNP697 LMTPDILGSS 707 GAAVHTCVKA717 TFHAFNKYKR727 EG
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LEU432
2.773
GLY433
3.628
GLU434
2.835
GLY435
4.004
CYS440
4.456
ALA453
3.849
VAL482
4.311
MET498
3.901
GLU499
2.827
LEU500
3.446
LEU501
2.822
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| Ligand Name: Oxamic acid | Ligand Info | |||||
| Structure Description | Crystal structure of C-terminal domain of MSK1 in complex with in covalently bound literature RSK2 inhibitor pyrrolopyrimidine cyanoacrylamide compound 25 (co-crystal) | PDB:7UP6 | ||||
| Method | X-ray diffraction | Resolution | 2.60 Å | Mutation | No | [2] |
| PDB Sequence |
DSPFYQHYDL
425 DLKDKPLGEG435 SFSICRKCVH445 KKSNQAFAVK455 IISKRMEANT465 QKEITALKLC 475 EGHPNIVKLH485 EVFHDQLHTF495 LVMELLNGGE505 LFERIKKKKH515 FSETEASYIM 525 RKLVSAVSHM535 HDVGVVHRDL545 KPENLLFTDE555 NLEIKIIDFG567 FARLKPGYDE 600 SCDLWSLGVI610 LYTMLSGQVP620 FQSAVEIMKK639 IKKGDFSFEG649 EAWKNVSQEA 659 KDLIQGLLTV669 DPNKRLKMSG679 LRYNEWLQDG689 SQLSSNPLMT699 PDILGSS |
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| Ligand Name: (2S)-2-cyano-3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]propanamide | Ligand Info | |||||
| Structure Description | Crystal structure of C-terminal domain of MSK1 in complex with in covalently bound literature RSK2 inhibitor pyrrolopyrimidine cyanoacrylamide compound 25 (co-crystal) | PDB:7UP6 | ||||
| Method | X-ray diffraction | Resolution | 2.60 Å | Mutation | No | [2] |
| PDB Sequence |
DSPFYQHYDL
425 DLKDKPLGEG435 SFSICRKCVH445 KKSNQAFAVK455 IISKRMEANT465 QKEITALKLC 475 EGHPNIVKLH485 EVFHDQLHTF495 LVMELLNGGE505 LFERIKKKKH515 FSETEASYIM 525 RKLVSAVSHM535 HDVGVVHRDL545 KPENLLFTDE555 NLEIKIIDFG567 FARLKPGYDE 600 SCDLWSLGVI610 LYTMLSGQVP620 FQSAVEIMKK639 IKKGDFSFEG649 EAWKNVSQEA 659 KDLIQGLLTV669 DPNKRLKMSG679 LRYNEWLQDG689 SQLSSNPLMT699 PDILGSS |
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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 .SUU or .SUU2 or .SUU3 or :3SUU;style chemicals stick;color identity;select .A:432 or .A:433 or .A:434 or .A:435 or .A:438 or .A:439 or .A:440 or .A:453 or .A:455 or .A:468 or .A:482 or .A:498 or .A:499 or .A:500 or .A:501 or .A:548 or .A:551 or .A:564 or .A:565; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: (2s)-2-Cyano-N-(1-Hydroxy-2-Methylpropan-2-Yl)-3-[3-(3,4,5-Trimethoxyphenyl)-1h-Indazol-5-Yl]propanamide | Ligand Info | |||||
| Structure Description | Crystal structure of C-terminal Domain of MSK1 in complex with covalently bound with literature RSK2 inhibitor indazole cyanoacrylamide compound 26 (soak) | PDB:7UP7 | ||||
| Method | X-ray diffraction | Resolution | 2.80 Å | Mutation | No | [2] |
| PDB Sequence |
KDSPFYQHYD
424 LDLKDKPLGE434 GSFSICRKCV444 HKKSNQAFAV454 KIISKRMEAN464 TQKEITALKL 474 CEGHPNIVKL484 HEVFHDQLHT494 FLVMELLNGG504 ELFERIKKKK514 HFSETEASYI 524 MRKLVSAVSH534 MHDVGVVHRD544 LKPENLLFTD554 LEIKIIDFGF568 ARLKPYDESC 602 DLWSLGVILY612 TMLSGQVPFQ622 LTCTSAVEIM637 KKIKKGDFSF647 EGEAWKNVSQ 657 EAKDLIQGLL667 TVDPNKRLKM677 SGLRYNEWLQ687 DGSQLSSNPL697 MTPDILGSSG 707 AAVHTCVKAT717 FHAFNKY
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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 .1LE or .1LE2 or .1LE3 or :31LE;style chemicals stick;color identity;select .A:432 or .A:433 or .A:434 or .A:435 or .A:438 or .A:439 or .A:440 or .A:453 or .A:455 or .A:468 or .A:482 or .A:498 or .A:499 or .A:500 or .A:501 or .A:502 or .A:505 or .A:548 or .A:551 or .A:564 or .A:565 or .A:566 or .A:568; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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LEU432
3.467
GLY433
3.745
GLU434
3.305
GLY435
3.572
SER438
3.729
ILE439
4.172
CYS440
1.898
ALA453
3.681
LYS455
3.173
GLU468
4.316
VAL482
4.699
MET498
4.099
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| Ligand Name: 6-Chloro-2-pyrrolo[3,2-d]pyrimidin-5-ylpyridine-3-carbonitrile | Ligand Info | |||||
| Structure Description | Crystal structure of C-terminal Domain of MSK1 in complex with covalently bound pyrrolopyrimidine compound 23 (co-crystal) | PDB:7UP5 | ||||
| Method | X-ray diffraction | Resolution | 2.80 Å | Mutation | No | [2] |
| PDB Sequence |
KDSPFYQHYD
424 LDLKDKPLGE434 GSFSICRKCV444 HKKSNQAFAV454 KIISKRMEAN464 TQKEITALKL 474 CEGHPNIVKL484 HEVFHDQLHT494 FLVMELLNGG504 ELFERIKKKK514 HFSETEASYI 524 MRKLVSAVSH534 MHDVGVVHRD544 LKPENLLFTD554 EIKIIDFGFA569 RLKPGYDESC 602 DLWSLGVILY612 TMLSGQVPFQ622 LTCTSAVEIM637 KKIKKGDFSF647 EGEAWKNVSQ 657 EAKDLIQGLL667 TVDPNKRLKM677 SGLRYNEWLQ687 DGSQLSSNPL697 MTPDILGSSG 707 AAVHTCVKAT717 FHAFN
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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 .O1R or .O1R2 or .O1R3 or :3O1R;style chemicals stick;color identity;select .A:432 or .A:440 or .A:453 or .A:454 or .A:455 or .A:482 or .A:498 or .A:499 or .A:500 or .A:501 or .A:551 or .A:564 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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| Ligand Name: 5-(5-Bromo-2-chloropyrimidin-4-yl)pyrrolo[3,2-d]pyrimidine | Ligand Info | |||||
| Structure Description | Crystal structure of C-terminal Domain of MSK1 in complex with covalently bound pyrrolopyrimidine compound 27 (co-crystal) | PDB:7UP8 | ||||
| Method | X-ray diffraction | Resolution | 2.90 Å | Mutation | No | [2] |
| PDB Sequence |
KDSPFYQHYD
424 LDLKDKPLGE434 GSFSICRKCV444 HKKSNQAFAV454 KIISKRMEAN464 TQKEITALKL 474 CEGHPNIVKL484 HEVFHDQLHT494 FLVMELLNGG504 ELFERIKKKK514 HFSETEASYI 524 MRKLVSAVSH534 MHDVGVVHRD544 LKPENLLFTD554 LEIKIIDFGF568 ARLKPGDESC 602 DLWSLGVILY612 TMLSGQVPFQ622 CTSAVEIMKK639 IKKGDFSFEG649 EAWKNVSQEA 659 KDLIQGLLTV669 DPNKRLKMSG679 LRYNEWLQDG689 SQLSSNPLMT699 PDILGSSGAA 709 VHTCVKATFH719 AFN
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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 .O10 or .O102 or .O103 or :3O10;style chemicals stick;color identity;select .A:432 or .A:433 or .A:440 or .A:441 or .A:453 or .A:482 or .A:498 or .A:499 or .A:500 or .A:501 or .A:502 or .A:551 or .A:564; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 5-(2,5-Dichloropyrimidin-4-yl)pyrrolo[3,2-d]pyrimidine | Ligand Info | |||||
| Structure Description | Crystal structure of C-terminal Domain of MSK1 in complex with covalently bound pyrrolopyrimidine compound 20 (co-crystal) | PDB:7UP4 | ||||
| Method | X-ray diffraction | Resolution | 3.00 Å | Mutation | No | [2] |
| PDB Sequence |
KDSPFYQHYD
424 LDLKDKPLGE434 GSFSICRKCV444 HKKSNQAFAV454 KIISKRMEAN464 TQKEITALKL 474 CEGHPNIVKL484 HEVFHDQLHT494 FLVMELLNGG504 ELFERIKKKK514 HFSETEASYI 524 MRKLVSAVSH534 MHDVGVVHRD544 LKPENLLFTD554 LEIKIIDFGF568 ARLKPYDESC 602 DLWSLGVILY612 TMLSGQVPFQ622 CTSAVEIMKK639 IKKGDFSFEG649 EAWKNVSQEA 659 KDLIQGLLTV669 DPNKRLKMSG679 LRYNEWLQDG689 SQLSSNPLMT699 PDILGSSGAA 709 VHTCVKATFH719 AFN
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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 .O1K or .O1K2 or .O1K3 or :3O1K;style chemicals stick;color identity;select .A:432 or .A:433 or .A:440 or .A:441 or .A:453 or .A:482 or .A:498 or .A:499 or .A:500 or .A:501 or .A:551 or .A:564; 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 | The crystal structure of the active form of the C-terminal kinase domain of mitogen- and stress-activated protein kinase 1. J Mol Biol. 2010 May 28;399(1):41-52. | ||||
| REF 2 | Discovery and Characterization of a Novel Series of Chloropyrimidines as Covalent Inhibitors of the Kinase MSK1. ACS Med Chem Lett. 2022 Jun 25;13(7):1099-1108. | ||||
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