Target Binding Site Detail
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T04499 | Target Info | |||
| Target Name | Kinase suppressor of Ras-1 (KSR1) | ||||
| Synonyms | Kinase suppressor of Ras 1; KSR | ||||
| Target Type | Literature-reported Target | ||||
| Gene Name | KSR1 | ||||
| Biochemical Class | Kinase | ||||
| UniProt ID | |||||
| Ligand General Information | Top | ||||
|---|---|---|---|---|---|
| Ligand Name | AMP-PNP | Ligand Info | |||
| Canonical SMILES | C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)COP(=O)(O)OP(=O)(NP(=O)(O)O)O)O)O)N | ||||
| InChI | 1S/C10H17N6O12P3/c11-8-5-9(13-2-12-8)16(3-14-5)10-7(18)6(17)4(27-10)1-26-31(24,25)28-30(22,23)15-29(19,20)21/h2-4,6-7,10,17-18H,1H2,(H,24,25)(H2,11,12,13)(H4,15,19,20,21,22,23)/t4-,6-,7-,10-/m1/s1 | ||||
| InChIKey | PVKSNHVPLWYQGJ-KQYNXXCUSA-N | ||||
| PubChem Compound ID | 33113 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 7JUW Crystal Structure of KSR1:MEK1 in complex with AMP-PNP | ||||||
| Method | X-ray diffraction | Resolution | 2.88 Å | Mutation | No | [1] |
| PDB Sequence |
VYLQEWDIPF
610 EQVELGEPIG620 QGRWGRVHRG630 RWHGEVAIRL640 LEMDGHNQDH650 LKLFKKEVMN 660 YRQTRHENVV670 LFMGACMNPP680 HLAIITSFCK690 GRTLHSFVRD700 PKTSLDINKT 710 RQIAQEIIKG720 MGYLHAKGIV730 HKDLKSKNVF740 YDNGKVVITD750 FGLFGISGVV 760 RENQLKLSHD774 WLCYLAPEIV784 REMTPGKDED794 QLPFSKAADV804 YAFGTVWYEL 814 QARDWPLKNQ824 AAEASIWQIG834 SGEGMKRVLT844 SVSLGKEVSE854 ILSACWAFDL 864 QERPSFSLLM874 DMLEKLP
|
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|
|
ILE619
3.162
GLY620
4.210
GLN621
3.842
GLY622
3.186
ARG623
2.769
TRP624
4.372
GLY625
4.718
VAL627
3.552
ALA637
3.813
ARG639
3.154
VAL670
4.159
THR686
3.812
|
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| PDB ID: 7JUY Crystal Structure of KSR1:MEK1 in complex with AMP-PNP, and allosteric MEK inhibitor Cobimetinib | ||||||
| Method | X-ray diffraction | Resolution | 3.10 Å | Mutation | No | [1] |
| PDB Sequence |
VYLQEWDIPF
610 EQVELGEPIG620 QGRWGRVHRG630 RWHGEVAIRL640 LEMDGHNQDH650 LKLFKKEVMN 660 YRQTRHENVV670 LFMGACMNPP680 HLAIITSFCK690 GRTLHSFVRD700 PKTSLDINKT 710 RQIAQEIIKG720 MGYLHAKGIV730 HKDLKSKNVF740 YDNGKVVITD750 FGLFGISGVV 760 ENQLKLSHDW775 LCYLAPEIVR785 EMTPGKDEDQ795 LPFSKAADVY805 AFGTVWYELQ 815 ARDWPLKNQA825 AEASIWQIGS835 GEGMKRVLTS845 VSLGKEVSEI855 LSACWAFDLQ 865 ERPSFSLLMD875 MLEKLP
|
|||||
|
|
ILE619
3.167
GLY620
3.886
GLN621
3.488
GLY622
2.987
ARG623
2.458
TRP624
4.447
GLY625
4.584
VAL627
3.435
ALA637
3.666
ARG639
3.330
VAL670
3.999
THR686
3.496
|
|||||
| PDB ID: 7JUZ Crystal Structure of KSR1:MEK1 in complex with AMP-PNP, and allosteric MEK inhibitor Selumetinib | ||||||
| Method | X-ray diffraction | Resolution | 3.21 Å | Mutation | No | [1] |
| PDB Sequence |
VYLQEWDIPF
610 EQVELGEPIG620 QGRWGRVHRG630 RWHGEVAIRL640 LEMDGHNQDH650 LKLFKKEVMN 660 YRQTRHENVV670 LFMGACMNPP680 HLAIITSFCK690 GRTLHSFVRD700 PKTSLDINKT 710 RQIAQEIIKG720 MGYLHAKGIV730 HKDLKSKNVF740 YDNGKVVITD750 FGLFGISGVQ 768 LKLSHDWLCY778 LAPEIVREMT788 PGKDEDQLPF798 SKAADVYAFG808 TVWYELQARD 818 WPLKNQAAEA828 SIWQIGSGEG838 MKRVLTSVSL848 GKEVSEILSA858 CWAFDLQERP 868 SFSLLMDMLE878 KLP
|
|||||
|
|
ILE619
3.175
GLY620
3.961
GLN621
3.985
GLY622
3.206
ARG623
3.905
TRP624
4.134
GLY625
4.975
VAL627
3.609
ALA637
3.690
ARG639
2.895
VAL670
4.327
THR686
3.687
|
|||||
| PDB ID: 7JUX Crystal Structure of KSR1:MEK1 in complex with AMP-PNP, and allosteric MEK inhibitor Trametinib | ||||||
| Method | X-ray diffraction | Resolution | 3.34 Å | Mutation | No | [1] |
| PDB Sequence |
SVYLQEWDIP
609 FEQVELGEPI619 GQGRWGRVHR629 GRWHGEVAIR639 LLEMDGHNQD649 HLKLFKKEVM 659 NYRQTRHENV669 VLFMGACMNP679 PHLAIITSFC689 KGRTLHSFVR699 DPKTSLDINK 709 TRQIAQEIIK719 GMGYLHAKGI729 VHKDLKSKNV739 FYDNGKVVIT749 DFGLFGISGV 759 VRENQLKLSH773 DWLCYLAPEI783 VREMTPGKDE793 DQLPFSKAAD803 VYAFGTVWYE 813 LQARDWPLKN823 QAAEASIWQI833 GSGEGMKRVL843 TSVSLGKEVS853 EILSACWAFD 863 LQERPSFSLL873 MDMLEKLP
|
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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:619 or .A:620 or .A:621 or .A:622 or .A:623 or .A:624 or .A:625 or .A:627 or .A:637 or .A:639 or .A:670 or .A:686 or .A:687 or .A:688 or .A:689 or .A:693 or .A:733 or .A:735 or .A:737 or .A:738 or .A:740 or .A:749 or .A:750; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ILE619
3.516
GLY620
3.969
GLN621
4.400
GLY622
3.189
ARG623
2.912
TRP624
4.325
GLY625
4.686
VAL627
3.466
ALA637
3.687
ARG639
2.916
VAL670
4.230
THR686
4.565
|
|||||
| PDB ID: 7JV1 Crystal Structure of KSR1:MEK1 in complex with AMP-PNP, and allosteric MEK inhibitor APS-9-95-1 | ||||||
| Method | X-ray diffraction | Resolution | 3.62 Å | Mutation | No | [1] |
| PDB Sequence |
SVYLQEWDIP
609 FEQVELGEPI619 GQGRWGRVHR629 GRWHGEVAIR639 LLEMDGHNQD649 HLKLFKKEVM 659 NYRQTRHENV669 VLFMGACMNP679 PHLAIITSFC689 KGRTLHSFVR699 DPKTSLDINK 709 TRQIAQEIIK719 GMGYLHAKGI729 VHKDLKSKNV739 FYDNGKVVIT749 DFGLFGISGV 759 VQLKLSHDWL776 CYLAPEIVRE786 MTPGKDEDQL796 PFSKAADVYA806 FGTVWYELQA 816 RDWPLKNQAA826 EASIWQIGSG836 EGMKRVLTSV846 SLGKEVSEIL856 SACWAFDLQE 866 RPSFSLLMDM876 LEKLP
|
|||||
|
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 .D:619 or .D:620 or .D:621 or .D:622 or .D:623 or .D:624 or .D:625 or .D:627 or .D:637 or .D:639 or .D:670 or .D:686 or .D:687 or .D:688 or .D:689 or .D:693 or .D:733 or .D:735 or .D:737 or .D:738 or .D:740 or .D:749 or .D:750; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ILE619
3.622
GLY620
3.680
GLN621
4.283
GLY622
3.142
ARG623
3.036
TRP624
4.076
GLY625
4.415
VAL627
3.569
ALA637
3.415
ARG639
2.517
VAL670
4.675
THR686
4.560
|
|||||
| PDB ID: 7JV0 Crystal Structure of KSR1:MEK1 in complex with AMP-PNP, and allosteric MEK inhibitor PD0325901 | ||||||
| Method | X-ray diffraction | Resolution | 3.63 Å | Mutation | No | [1] |
| PDB Sequence |
VYLQEWDIPF
610 EQVELGEPIG620 QGRWGRVHRG630 RWHGEVAIRL640 LEMDGHNQDH650 LKLFKKEVMN 660 YRQTRHENVV670 LFMGACMNPP680 HLAIITSFCK690 GRTLHSFVRD700 PKTSLDINKT 710 RQIAQEIIKG720 MGYLHAKGIV730 HKDLKSKNVF740 YDNGKVVITD750 FGLFGISGVV 760 ENQLKLSHDW775 LCYLAPEIVR785 EMTPGKDEDQ795 LPFSKAADVY805 AFGTVWYELQ 815 ARDWPLKNQA825 AEASIWQIGS835 GEGMKRVLTS845 VSLGKEVSEI855 LSACWAFDLQ 865 ERPSFSLLMD875 MLEKLP
|
|||||
|
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:619 or .A:620 or .A:621 or .A:622 or .A:623 or .A:624 or .A:625 or .A:627 or .A:637 or .A:639 or .A:670 or .A:686 or .A:687 or .A:688 or .A:689 or .A:693 or .A:733 or .A:735 or .A:737 or .A:738 or .A:740 or .A:749 or .A:750 or .A:754; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ILE619
3.135
GLY620
4.056
GLN621
3.963
GLY622
3.100
ARG623
3.432
TRP624
3.870
GLY625
4.848
VAL627
3.770
ALA637
3.696
ARG639
3.054
VAL670
4.308
THR686
3.125
|
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Structural basis for the action of the drug trametinib at KSR-bound MEK. Nature. 2020 Dec;588(7838):509-514. | ||||
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