Target Binding Site Detail
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T94479 | Target Info | |||
| Target Name | Ribosomal protein S6 kinase beta-1 (S6K1) | ||||
| Synonyms | p70-S6K 1; p70 ribosomal S6 kinase alpha; p70 S6KA; p70 S6K-alpha; p70 S6 kinase alpha; Serine/threonine-protein kinase 14A; STK14A; S6K-beta-1; S6K; Ribosomal protein S6 kinase I; P70S6K1; P70-S6K; 70 kDa ribosomal protein S6 kinase 1 | ||||
| Target Type | Clinical trial Target | ||||
| Gene Name | RPS6KB1 | ||||
| Biochemical Class | Kinase | ||||
| UniProt ID | |||||
| Ligand General Information | Top | ||||
|---|---|---|---|---|---|
| Ligand Name | PF-4708671 | Ligand Info | |||
| Canonical SMILES | CCC1=CN=CN=C1N2CCN(CC2)CC3=NC4=C(N3)C=C(C=C4)C(F)(F)F | ||||
| InChI | 1S/C19H21F3N6/c1-2-13-10-23-12-24-18(13)28-7-5-27(6-8-28)11-17-25-15-4-3-14(19(20,21)22)9-16(15)26-17/h3-4,9-10,12H,2,5-8,11H2,1H3,(H,25,26) | ||||
| InChIKey | FBLPQCAQRNSVHB-UHFFFAOYSA-N | ||||
| PubChem Compound ID | 51371303 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 4L42 Crystal structures of human p70S6K1-PIF | ||||||
| Method | X-ray diffraction | Resolution | 2.80 Å | Mutation | Yes | [1] |
| PDB Sequence |
EKIRPECFEL
70 LRVLGKGGYG80 KVFQVRKVTG90 ANTGKIFAMK100 VLKKAMIVRN110 AKDTAHTKAE 120 RNILEEVKHP130 FIVDLIYAFQ140 TGGKLYLILE150 YLSGGELFMQ160 LEREGIFMED 170 TACFYLAEIS180 MALGHLHQKG190 IIYRDLKPEN200 IMLNHQGHVK210 LTDFGLCKES 220 IHDGTVTHTF230 CGTIEYMAPE240 ILMRSGHNRA250 VDWWSLGALM260 YDMLTGAPPF 270 TGENRKKTID280 KILKCKLNLP290 PYLTQEARDL300 LKKLLKRNAA310 SRLGAGPGDA 320 GEVQAHPFFR330 HINWEELLAR340 KVEPPFKEMF385 RDFEYIADW
|
|||||
|
|
LEU74
3.750
GLY75
3.665
LYS76
3.676
GLY77
3.575
GLY78
4.758
TYR79
3.266
GLY80
3.135
LYS81
3.345
VAL82
3.826
ALA98
3.819
LYS100
3.382
VAL101
3.786
|
|||||
| PDB ID: 4L44 Crystal structures of human p70S6K1-T389A (form II) | ||||||
| Method | X-ray diffraction | Resolution | 2.90 Å | Mutation | Yes | [1] |
| PDB Sequence |
RGPEKIRPEC
67 FELLRVLGKG77 GYGKVFQVRK87 VTGANTGKIF97 AMKVLKKAMI107 VRNAKDTAHT 117 KAERNILEEV127 KHPFIVDLIY137 AFQTGGKLYL147 ILEYLSGGEL157 FMQLEREGIF 167 MEDTACFYLA177 EISMALGHLH187 QKGIIYRDLK197 PENIMLNHQG207 HVKLTDFGLC 217 KESIHHTFCG232 TIEYMAPEIL242 MRSGHNRAVD252 WWSLGALMYD262 MLTGAPPFTG 272 ENRKKTIDKI282 LKCKLNLPPY292 LTQEARDLLK302 KLLKRNAASR312 LGAGPGDAGE 322 VQAHPFFRHI332 NWEELLARKV342 EPPFKPLLQS352 EEDVSQDSKF363 TRQTSESANQ 383 VFLGFAYVAP393 S
|
|||||
|
|
LEU74
3.616
GLY75
3.669
LYS76
3.539
GLY77
3.163
GLY78
4.344
TYR79
3.334
GLY80
3.190
LYS81
3.645
VAL82
3.621
ALA98
3.133
LYS100
3.411
VAL101
4.154
LEU102
3.308
|
|||||
| PDB ID: 4L45 Crystal structures of human p70S6K1-T389E | ||||||
| Method | X-ray diffraction | Resolution | 2.90 Å | Mutation | Yes | [1] |
| PDB Sequence |
RGPEKIRPEC
67 FELLRVLGKG77 GYGKVFQVRK87 VTGANTGKIF97 AMKVLKKAMI107 VRNAKDTAHT 117 KAERNILEEV127 KHPFIVDLIY137 AFQTGGKLYL147 ILEYLSGGEL157 FMQLEREGIF 167 MEDTACFYLA177 EISMALGHLH187 QKGIIYRDLK197 PENIMLNHQG207 HVKLTDFGLC 217 KESGTIEYMA238 PEILMRSGHN248 RAVDWWSLGA258 LMYDMLTGAP268 PFTGENRKKT 278 IDKILKCKLN288 LPPYLTQEAR298 DLLKKLLKRN308 AASRLGAGPG318 DAGEVQAHPF 328 FRHINWEELL338 ARKVEPPFKP348 LLQSEEDVSQ358 FDSKFTRQTP368 VESANQVFLG 387 FEYVAPS
|
|||||
|
|
LEU74
3.624
GLY75
3.768
LYS76
3.489
GLY77
3.474
GLY78
4.635
TYR79
3.565
GLY80
3.002
LYS81
3.983
VAL82
3.601
ALA98
3.355
LYS100
3.657
VAL101
4.419
LEU102
3.045
|
|||||
| PDB ID: 4L43 Crystal structures of human p70S6K1-T389A (form I) | ||||||
| Method | X-ray diffraction | Resolution | 3.00 Å | Mutation | Yes | [1] |
| PDB Sequence |
RGPEKIRPEC
67 FELLRVLGKG77 GYGKVFQVRK87 VTGANTGKIF97 AMKVLKKAMI107 VRNAKDTAHT 117 KAERNILEEV127 KHPFIVDLIY137 AFQTGGKLYL147 ILEYLSGGEL157 FMQLEREGIF 167 MEDTACFYLA177 EISMALGHLH187 QKGIIYRDLK197 PENIMLNHQG207 HVKLTDFGLC 217 KESGTIEYMA238 PEILMRSGHN248 RAVDWWSLGA258 LMYDMLTGAP268 PFTGENRKKT 278 IDKILKCKLN288 LPPYLTQEAR298 DLLKKLLKRN308 AASRLGAGPG318 DAGEVQAHPF 328 FRHINWEELL338 ARKVEPPFKP348 LLQSEEDVSQ358 FDSKFTRQTP368 VSANQVFLGF 388 AYVAPS
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .5FI or .5FI2 or .5FI3 or :35FI;style chemicals stick;color identity;select .A:74 or .A:75 or .A:76 or .A:77 or .A:78 or .A:79 or .A:80 or .A:81 or .A:82 or .A:98 or .A:100 or .A:101 or .A:102 or .A:133 or .A:149 or .A:150 or .A:151 or .A:152 or .A:202 or .A:212 or .A:213 or .A:216 or .A:217 or .A:218 or .A:359; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU74
3.844
GLY75
3.717
LYS76
3.600
GLY77
3.276
GLY78
4.077
TYR79
3.476
GLY80
3.136
LYS81
3.645
VAL82
3.622
ALA98
3.258
LYS100
4.011
VAL101
4.050
LEU102
3.171
|
|||||
| PDB ID: 4L46 Crystal structures of human p70S6K1-WT | ||||||
| Method | X-ray diffraction | Resolution | 3.01 Å | Mutation | No | [1] |
| PDB Sequence |
NRGPEKIRPE
66 CFELLRVLGK76 GGYGKVFQVR86 KVTGANTGKI96 FAMKVLKKAM106 IVRNAKDTAH 116 TKAERNILEE126 VKHPFIVDLI136 YAFQTGGKLY146 LILEYLSGGE156 LFMQLEREGI 166 FMEDTACFYL176 AEISMALGHL186 HQKGIIYRDL196 KPENIMLNHQ206 GHVKLTDFGL 216 CKESIHDHTF230 CGTIEYMAPE240 ILMRSGHNRA250 VDWWSLGALM260 YDMLTGAPPF 270 TGENRKKTID280 KILKCKLNLP290 PYLTQEARDL300 LKKLLKRNAA310 SRLGAGPGDA 320 GEVQAHPFFR330 HINWEELLAR340 KVEPPFKPLE353 EDVSQFDSKF363 TRQTPVQVFL 386 GFYVAPS
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .5FI or .5FI2 or .5FI3 or :35FI;style chemicals stick;color identity;select .A:74 or .A:75 or .A:76 or .A:77 or .A:78 or .A:79 or .A:80 or .A:81 or .A:82 or .A:98 or .A:100 or .A:101 or .A:102 or .A:133 or .A:149 or .A:150 or .A:151 or .A:152 or .A:199 or .A:202 or .A:212 or .A:213 or .A:216 or .A:217 or .A:218 or .A:359; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU74
3.752
GLY75
3.789
LYS76
3.712
GLY77
3.836
GLY78
4.359
TYR79
3.158
GLY80
2.960
LYS81
3.559
VAL82
3.725
ALA98
3.159
LYS100
3.987
VAL101
4.153
LEU102
3.283
|
|||||
| PDB ID: 3WE4 Crystal structure of S6K1 kinase domain in complex with a pyrimidine derivative PF-4708671 2-{[4-(5-ethylpyrimidin-4-yl)piperazin-1-yl]methyl}-5-(trifluoromethyl)-1H-benzimidazole | ||||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [2] |
| PDB Sequence |
KIRPECFELL
94 RVLGKGGYGK104 VFQVRKVTGA114 NTGKIFAMKV124 LKKAMIVRNA134 KDTAHTKAER 144 NILEEVKHPF154 IVDLIYAFQT164 GGKLYLILEY174 LSGGELFMQL184 EREGIFMEDT 194 ACFYLAEISM204 ALGHLHQKGI214 IYRDLKPENI224 MLNHQGHVKL234 TDFGLCKESI 244 HDTHFCGTIE258 YMAPEILMRS268 GHNRAVDWWS278 LGALMYDMLT288 GAPPFTGENR 298 KKTIDKILKC308 KLNLPPYLTQ318 EARDLLKKLL328 KRNAASRLGA338 GPGDAGEVQA 348 HPFFRHINWE358 ELLARKVEPP368 FKPLLQ
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .5FI or .5FI2 or .5FI3 or :35FI;style chemicals stick;color identity;select .A:97 or .A:98 or .A:99 or .A:100 or .A:101 or .A:102 or .A:103 or .A:104 or .A:105 or .A:121 or .A:123 or .A:124 or .A:125 or .A:156 or .A:172 or .A:173 or .A:174 or .A:175 or .A:225 or .A:235 or .A:239 or .A:240 or .A:241; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU97
3.784
GLY98
3.559
LYS99
3.544
GLY100
3.517
GLY101
4.452
TYR102
3.543
GLY103
3.385
LYS104
3.633
VAL105
3.807
ALA121
3.399
LYS123
3.345
VAL124
4.078
|
|||||
| PDB ID: 4L3J Crystal structures of human p70S6K1 kinase domain | ||||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | No | [1] |
| PDB Sequence |
KIRPECFELL
71 RVLGKGGYGK81 VFQVRKVTGA91 NTGKIFAMKV101 LKKAMIVRNA111 KDTAHTKAER 121 NILEEVKHPF131 IVDLIYAFQT141 GGKLYLILEY151 LSGGELFMQL161 EREGIFMEDT 171 ACFYLAEISM181 ALGHLHQKGI191 IYRDLKPENI201 MLNHQGHVKL211 TDFGLCKESI 221 HDGTVTHTFC231 GTIEYMAPEI241 LMRSGHNRAV251 DWWSLGALMY261 DMLTGAPPFT 271 GENRKKTIDK281 ILKCKLNLPP291 YLTQEARDLL301 KKLLKRNAAS311 RLGAGPGDAG 321 EVQAHPFFRH331 INWEELLARK341 VEPPFKPLLQ351 S
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .5FI or .5FI2 or .5FI3 or :35FI;style chemicals stick;color identity;select .A:74 or .A:75 or .A:76 or .A:77 or .A:78 or .A:79 or .A:80 or .A:81 or .A:82 or .A:98 or .A:100 or .A:101 or .A:102 or .A:133 or .A:149 or .A:150 or .A:151 or .A:152 or .A:202 or .A:212 or .A:216 or .A:217 or .A:218; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU74
3.764
GLY75
3.621
LYS76
3.721
GLY77
3.554
GLY78
4.878
TYR79
3.303
GLY80
3.268
LYS81
3.632
VAL82
3.655
ALA98
3.415
LYS100
3.920
VAL101
4.214
|
|||||
| PDB ID: 4L3L Crystal structures of human p70S6K1 kinase domain (Zinc anomalous) | ||||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | No | [1] |
| PDB Sequence |
KIRPECFELL
71 RVLGKGGYGK81 VFQVRKVTGA91 NTGKIFAMKV101 LKKAMIVRNA111 KDTAHTKAER 121 NILEEVKHPF131 IVDLIYAFQT141 GGKLYLILEY151 LSGGELFMQL161 EREGIFMEDT 171 ACFYLAEISM181 ALGHLHQKGI191 IYRDLKPENI201 MLNHQGHVKL211 TDFGLCKESI 221 HDGTVTHTFC231 GTIEYMAPEI241 LMRSGHNRAV251 DWWSLGALMY261 DMLTGAPPFT 271 GENRKKTIDK281 ILKCKLNLPP291 YLTQEARDLL301 KKLLKRNAAS311 RLGAGPGDAG 321 EVQAHPFFRH331 INWEELLARK341 VEPPFKPLLQ351 S
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .5FI or .5FI2 or .5FI3 or :35FI;style chemicals stick;color identity;select .A:74 or .A:75 or .A:76 or .A:77 or .A:78 or .A:79 or .A:80 or .A:81 or .A:82 or .A:98 or .A:100 or .A:101 or .A:102 or .A:133 or .A:149 or .A:150 or .A:151 or .A:152 or .A:156 or .A:202 or .A:212 or .A:216 or .A:217 or .A:218; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU74
3.780
GLY75
3.579
LYS76
3.504
GLY77
3.561
GLY78
4.716
TYR79
3.462
GLY80
3.331
LYS81
3.493
VAL82
3.844
ALA98
3.490
LYS100
3.689
VAL101
4.195
|
|||||
| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Crystal structures of S6K1 provide insights into the regulation mechanism of S6K1 by the hydrophobic motif. Biochem J. 2013 Aug 15;454(1):39-47. | ||||
| REF 2 | Crystal structures of the S6K1 kinase domain in complexes with inhibitors. J Struct Funct Genomics. 2014 Sep;15(3):153-64. | ||||
If You Find Any Error in Data or Bug in Web Service, Please Kindly Report It to Dr. Zhou and Dr. Zhang.