Binding Site Information of Target
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T67619 | Target Info | |||
| Target Name | RAC-alpha serine/threonine-protein kinase (AKT1) | ||||
| Synonyms | RAC-PK-alpha; RAC; Proto-oncogene c-Akt; Protein kinase B alpha; PKB alpha | ||||
| Target Type | Successful Target | ||||
| Gene Name | AKT1 | ||||
| Biochemical Class | Kinase | ||||
| UniProt ID | |||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| Ligand Name: GDC-0068 | Ligand Info | |||||
| Structure Description | Akt1 with GDC0068 | PDB:4EKL | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | Yes | [1] |
| PDB Sequence |
RVTMNEFEYL
153 KLLGKGTFGK163 VILVKEKATG173 RYYAMKILKK183 EVIVAKDEVA193 HTLTENRVLQ 203 NSRHPFLTAL213 KYSFQTHDRL223 CFVMEYANGG233 ELFFHLSRER243 VFSEDRARFY 253 GAEIVSALDY263 LHSEKNVVYR273 DLKLENLMLD283 KDGHIKITDF293 GLCKEGIKDG 303 ATMKFCGTPE314 YLAPEVLEDN324 DYGRAVDWWG334 LGVVMYEMMC344 GRLPFYNQDH 354 EKLFELILME364 EIRFPRTLGP374 EAKSLLSGLL384 KKDPKQRLGG394 GSEDAKEIMQ 404 HRFFAGIVWQ414 HVYEKKLSPP424 FKPQVTSETD434 TRYFDEEFTA444 QMITITPSME 459 CVDSERRPHF469 PQFDYSASS
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LEU156
3.661
GLY157
3.365
LYS158
3.338
GLY159
3.098
GLY162
3.619
LYS163
3.738
VAL164
3.625
ALA177
3.458
LYS179
3.800
LEU181
4.170
THR211
3.818
|
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| Ligand Name: AZD5363 | Ligand Info | |||||
| Structure Description | PKB alpha in complex with AZD5363 | PDB:4GV1 | ||||
| Method | X-ray diffraction | Resolution | 1.49 Å | Mutation | No | [2] |
| PDB Sequence |
SRVTMNEFEY
152 LKLLGKGTFG162 KVILVKEKAT172 GRYYAMKILK182 KEVIVAKDEV192 AHTLTENRVL 202 QNSRHPFLTA212 LKYSFQTHDR222 LCFVMEYANG232 GELFFHLSRE242 RVFSEDRARF 252 YGAEIVSALD262 YLHSEKNVVY272 RDLKLENLML282 DKDGHIKITD292 FGLCKEGIKD 302 GATMKFCGTP313 EYLAPEVLED323 NDYGRAVDWW333 GLGVVMYEMM343 CGRLPFYNQD 353 HEKLFELILM363 EEIRFPRTLG373 PEAKSLLSGL383 LKKDPKQRLG393 GGSEDAKEIM 403 QHRFFAGIVW413 QHVYEKKLSP423 PFKPQVTSET433 DTRYFDEEFT443 AQMITITPSM 458 ECVDSERRPH468 FPQFDYSAS
|
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|
|
LEU156
3.868
GLY157
3.658
LYS158
3.689
GLY159
3.642
PHE161
4.723
GLY162
3.385
LYS163
3.493
VAL164
3.563
ALA177
3.373
LYS179
3.523
ILE180
4.883
LEU181
3.692
THR211
3.873
|
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| Ligand Name: ARQ 092 | Ligand Info | |||||
| Structure Description | Crystal structure of allosteric inhibitor, ARQ 092, in complex with autoinhibited form of AKT1 | PDB:5KCV | ||||
| Method | X-ray diffraction | Resolution | 2.70 Å | Mutation | Yes | [3] |
| PDB Sequence |
IVKEGWLHKR
15 GEYITWRPRY26 FLLKNDGTFI36 GYKERPAPLN53 NFSVAQCQLM63 KTERPRPNTF 73 IIRCLQWTTV83 IERTFHVETP93 EEREEWTTAI103 QRVTMNEFEY152 LKLLGKGTFG 162 KVILVKEKAT172 GRYYAMKILK182 KVLQNSRHPF209 LTALKYSFQT219 HDRLCFVMEY 229 ANGGELFFHL239 SRERVFSEDR249 ARFYGAEIVS259 ALDYLHSEKN269 VVYRDLKLEN 279 LMLDKDGHIK289 ITDFGLCPEY315 LAPEVLEDND325 YGRAVDWWGL335 GVVMYEMMCG 345 RLPFYNQDHE355 KLFELILMEE365 IRFPRTLGPE375 AKSLLSGLLK385 KDPKQRLGGG 395 SEDAKEIMQH405 RFFAGIVWQH415 VYEKKLSPPF425 KPQVTSETDT435 RYF |
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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 .6S1 or .6S12 or .6S13 or :36S1;style chemicals stick;color identity;select .A:53 or .A:54 or .A:79 or .A:80 or .A:82 or .A:84 or .A:205 or .A:210 or .A:211 or .A:264 or .A:270 or .A:271 or .A:272 or .A:273 or .A:274 or .A:290 or .A:291 or .A:292; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: AMP-PNP | Ligand Info | |||||
| Structure Description | Akt1 with AMP-PNP | PDB:4EKK | ||||
| Method | X-ray diffraction | Resolution | 2.80 Å | Mutation | Yes | [1] |
| PDB Sequence |
RVTMNEFEYL
153 KLLGKGTFGK163 VILVKEKATG173 RYYAMKILKK183 EVIVAKDEVA193 HTLTENRVLQ 203 NSRHPFLTAL213 KYSFQTHDRL223 CFVMEYANGG233 ELFFHLSRER243 VFSEDRARFY 253 GAEIVSALDY263 LHSEKNVVYR273 DLKLENLMLD283 KDGHIKITDF293 GLCKEGIKDG 303 ATMKFCGTPE314 YLAPEVLEDN324 DYGRAVDWWG334 LGVVMYEMMC344 GRLPFYNQDH 354 EKLFELILME364 EIRFPRTLGP374 EAKSLLSGLL384 KKDPKQRLGG394 GSEDAKEIMQ 404 HRFFAGIVWQ414 HVYEKKLSPP424 FKPQVTSETD434 TRYFDEEFTA444 QMISERRPHF 469 PQFDYSAS
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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:156 or .A:157 or .A:159 or .A:160 or .A:161 or .A:164 or .A:177 or .A:179 or .A:211 or .A:227 or .A:228 or .A:229 or .A:230 or .A:234 or .A:274 or .A:276 or .A:278 or .A:279 or .A:281 or .A:291 or .A:292 or .A:438; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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LEU156
4.268
GLY157
3.994
GLY159
3.921
THR160
4.018
PHE161
3.564
VAL164
3.497
ALA177
3.620
LYS179
3.168
THR211
4.202
MET227
3.363
GLU228
3.397
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| Ligand Name: Phosphonothreonine | Ligand Info | |||||
| Structure Description | PKB alpha in complex with AZD5363 | PDB:4GV1 | ||||
| Method | X-ray diffraction | Resolution | 1.49 Å | Mutation | No | [2] |
| PDB Sequence |
SRVTMNEFEY
152 LKLLGKGTFG162 KVILVKEKAT172 GRYYAMKILK182 KEVIVAKDEV192 AHTLTENRVL 202 QNSRHPFLTA212 LKYSFQTHDR222 LCFVMEYANG232 GELFFHLSRE242 RVFSEDRARF 252 YGAEIVSALD262 YLHSEKNVVY272 RDLKLENLML282 DKDGHIKITD292 FGLCKEGIKD 302 GATMKFCGTP313 EYLAPEVLED323 NDYGRAVDWW333 GLGVVMYEMM343 CGRLPFYNQD 353 HEKLFELILM363 EEIRFPRTLG373 PEAKSLLSGL383 LKKDPKQRLG393 GGSEDAKEIM 403 QHRFFAGIVW413 QHVYEKKLSP423 PFKPQVTSET433 DTRYFDEEFT443 AQMITITPSM 458 ECVDSERRPH468 FPQFDYSAS
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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:273 or .A:297 or .A:306 or .A:307 or .A:309 or .A:310 or .A:320 or .A:326; color #00ffc7; 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: Inositol 1,3,4,5-Tetrakisphosphate | Ligand Info | |||||
| Structure Description | High resolution crystal structure of the Pleckstrin Homology Domain Of Protein Kinase B/Akt Bound To Ins(1,3,4,5)-Tetrakisphophate | PDB:1UNQ | ||||
| Method | X-ray diffraction | Resolution | 0.98 Å | Mutation | No | [4] |
| PDB Sequence |
SMSDVAIVKE
9 GWLHKRGEYI19 KTWRPRYFLL29 KNDGTFIGYK39 ERPQDVDQRE49 APLNNFSVAQ 59 CQLMKTERPR69 PNTFIIRCLQ79 WTTVIERTFH89 VETPEEREEW99 TTAIQTVADG 109 LKKQEEEE
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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 .4IP or .4IP2 or .4IP3 or :34IP;style chemicals stick;color identity;select .A:14 or .A:15 or .A:16 or .A:17 or .A:18 or .A:19 or .A:23 or .A:25 or .A:52 or .A:53 or .A:54 or .A:55 or .A:86; 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: N-methyl-6-[4-[[4-[2-oxo-6-(propanoylamino)-3H-benzimidazol-1-yl]piperidin-1-yl]methyl]phenyl]-5-phenylpyridine-3-carboxamide | Ligand Info | |||||
| Structure Description | Co-Crystal Structure of Akt1 in Complex with Covalent-Allosteric Akt Inhibitor 6 | PDB:7NH5 | ||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | Yes | [5] |
| PDB Sequence |
DVAIVKEGWL
12 HKRGEYIKTW22 RPRYFLLKND32 GTFIGYKERP42 QDEAPLNNFS56 VAQCQLMKTE 66 RPRPNTFIIR76 CLQWTTVIER86 TFHVETPEER96 EEWTTAIQTV106 ADGLKKRVTM 147 NEFEYLKLLG157 KGTFGKVILV167 KEKATGRYYA177 MKILKKEVIN204 SRHPFLTALK 214 YSFQTHDRLC224 FVMEYANGGE234 LFFHLSRERV244 FSEDRARFYG254 AEIVSALDYL 264 HSEKNVVYRD274 LKLENLMLDK284 DGHIKITDFG294 LCKEGIKFCG311 TPEYLAPEVL 321 EDNDYGRAVD331 WWGLGVVMYE341 MMCGRLPFYN351 QDHEKLFELI361 LMEEIRFPRT 371 LGPEAKSLLS381 GLLKKDPKQR391 LGGGSEDAKE401 IMQHRFFAGI411 VWQHVYEKKL 421 SPPFKPQVTS431 ETDTRYFDEE441 FTA
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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 .UC8 or .UC82 or .UC83 or :3UC8;style chemicals stick;color identity;select .A:17 or .A:18 or .A:54 or .A:79 or .A:80 or .A:82 or .A:83 or .A:84 or .A:85 or .A:86 or .A:161 or .A:204 or .A:205 or .A:210 or .A:211 or .A:263 or .A:264 or .A:268 or .A:270 or .A:271 or .A:272 or .A:273 or .A:274 or .A:290 or .A:291 or .A:292 or .A:296 or .A:297 or .A:298 or .A:326; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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GLU17
3.179
TYR18
4.672
ASN54
3.322
GLN79
4.857
TRP80
3.605
THR82
4.350
VAL83
4.186
ILE84
3.475
GLU85
2.593
ARG86
4.994
PHE161
3.810
ASN204
4.041
SER205
4.204
LEU210
3.622
THR211
3.409
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| Ligand Name: 2-Butanol | Ligand Info | |||||
| Structure Description | Crystal structure of autoinhibited form of AKT1 in complex with N-(4-(5-(3-acetamidophenyl)-2-(2-aminopyridin-3-yl)-3H-imidazo[4,5-b]pyridin-3-yl)benzyl)-3-fluorobenzamide | PDB:4EJN | ||||
| Method | X-ray diffraction | Resolution | 2.19 Å | Mutation | Yes | [6] |
| PDB Sequence |
VAIVKEGWLH
13 KRGEYIKTWR23 PRYFLLKNDG33 TFIGYKERPA50 PLNNFSVAQC60 QLMKTERPRP 70 NTFIIRCLQW80 TTVIERTFHV90 ETPEEREEWT100 TAIQTVADGR144 VTMNEFEYLK 154 LLGKGTFGKV164 ILVKEKATGR174 YYAMKILKKE184 VIVVLQNSRH207 PFLTALKYSF 217 QTHDRLCFVM227 EYANGGELFF237 HLSRERVFSE247 DRARFYGAEI257 VSALDYLHSE 267 KNVVYRDLKL277 ENLMLDKDGH287 IKITDFGLCK297 EGIKKTFCGT312 PEYLAPEVLE 322 DNDYGRAVDW332 WGLGVVMYEM342 MCGRLPFYNQ352 DHEKLFELIL362 MEEIRFPRTL 372 GPEAKSLLSG382 LLKKDPKQRL392 GGGSEDAKEI402 MQHRFFAGIV412 WQHVYEKKLS 422 PPFKPQVTSE432 TDTRYF
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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 .SBT or .SBT2 or .SBT3 or :3SBT;style chemicals stick;color identity;select .A:147 or .A:152 or .A:163 or .A:180; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: N-(4-{5-[3-(Acetylamino)phenyl]-2-(2-Aminopyridin-3-Yl)-3h-Imidazo[4,5-B]pyridin-3-Yl}benzyl)-3-Fluorobenzamide | Ligand Info | |||||
| Structure Description | Crystal structure of autoinhibited form of AKT1 in complex with N-(4-(5-(3-acetamidophenyl)-2-(2-aminopyridin-3-yl)-3H-imidazo[4,5-b]pyridin-3-yl)benzyl)-3-fluorobenzamide | PDB:4EJN | ||||
| Method | X-ray diffraction | Resolution | 2.19 Å | Mutation | Yes | [6] |
| PDB Sequence |
VAIVKEGWLH
13 KRGEYIKTWR23 PRYFLLKNDG33 TFIGYKERPA50 PLNNFSVAQC60 QLMKTERPRP 70 NTFIIRCLQW80 TTVIERTFHV90 ETPEEREEWT100 TAIQTVADGR144 VTMNEFEYLK 154 LLGKGTFGKV164 ILVKEKATGR174 YYAMKILKKE184 VIVVLQNSRH207 PFLTALKYSF 217 QTHDRLCFVM227 EYANGGELFF237 HLSRERVFSE247 DRARFYGAEI257 VSALDYLHSE 267 KNVVYRDLKL277 ENLMLDKDGH287 IKITDFGLCK297 EGIKKTFCGT312 PEYLAPEVLE 322 DNDYGRAVDW332 WGLGVVMYEM342 MCGRLPFYNQ352 DHEKLFELIL362 MEEIRFPRTL 372 GPEAKSLLSG382 LLKKDPKQRL392 GGGSEDAKEI402 MQHRFFAGIV412 WQHVYEKKLS 422 PPFKPQVTSE432 TDTRYF
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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 .0R4 or .0R42 or .0R43 or :30R4;style chemicals stick;color identity;select .A:53 or .A:54 or .A:55 or .A:58 or .A:59 or .A:78 or .A:79 or .A:80 or .A:82 or .A:84 or .A:205 or .A:210 or .A:211 or .A:264 or .A:270 or .A:271 or .A:272 or .A:273 or .A:274 or .A:290 or .A:291 or .A:292 or .A:326; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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ASN53
3.444
ASN54
3.275
PHE55
4.463
ALA58
4.867
GLN59
3.591
LEU78
3.578
GLN79
3.525
TRP80
2.791
THR82
4.366
ILE84
3.621
SER205
4.656
LEU210
3.680
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| Ligand Name: N-[1-methyl-2-oxo-3-[1-[[4-(5-oxo-3-phenyl-6H-1,6-naphthyridin-2-yl)phenyl]methyl]piperidin-4-yl]benzimidazol-5-yl]propanamide | Ligand Info | |||||
| Structure Description | Crystal Structure of AKT1 in Complex with Covalent-Allosteric AKT Inhibitor 24b | PDB:6HHJ | ||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | Yes | [7] |
| PDB Sequence |
DVAIVKEGWL
12 HKRGEYIKTW22 RPRYFLLKND32 GTFIGYKERP42 QDQREAPLNN54 FSVAQCQLMK 64 TERPRPNTFI74 IRCLQWTTVI84 ERTFHVETPE94 EREEWTTAIQ104 TVADGLKKQR 144 VTMNEFEYLK154 LLGKGTFGKV164 ILVKEKATGR174 YYAMKILKKE184 VIVAKDEVAH 194 TLTENRVLQN204 SRHPFLTALK214 YSFQTHDRLC224 FVMEYANGGE234 LFFHLSRERV 244 FSEDRARFYG254 AEIVSALDYL264 HSEKNVVYRD274 LKLENLMLDK284 DGHIKITDFG 294 LCKEGIKDGA304 TMKTFCGTPE314 YLAPEVLEDN324 DYGRAVDWWG334 LGVVMYEMMC 344 GRLPFYNQDH354 EKLFELILME364 EIRFPRTLGP374 EAKSLLSGLL384 KKDPKQRLGG 394 GSEDAKEIMQ404 HRFFAGIVWQ414 HVYEKKLSPP424 FKPQVTSETD434 TRYFDEEFTA 444
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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 .G4H or .G4H2 or .G4H3 or :3G4H;style chemicals stick;color identity;select .A:17 or .A:18 or .A:54 or .A:79 or .A:80 or .A:82 or .A:84 or .A:85 or .A:86 or .A:203 or .A:205 or .A:210 or .A:211 or .A:264 or .A:268 or .A:270 or .A:271 or .A:272 or .A:273 or .A:274 or .A:290 or .A:291 or .A:292 or .A:295 or .A:296 or .A:297 or .A:310 or .A:311; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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GLU17
3.624
TYR18
3.587
ASN54
4.987
GLN79
4.276
TRP80
3.458
THR82
4.093
ILE84
3.292
GLU85
4.436
ARG86
4.621
GLN203
4.853
SER205
2.858
LEU210
3.743
THR211
3.623
LEU264
3.860
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| Ligand Name: N-[2-chloro-5-[[1-[[4-(5-oxo-3-phenyl-6H-1,6-naphthyridin-2-yl)phenyl]methyl]piperidin-4-yl]carbamoylamino]phenyl]propanamide | Ligand Info | |||||
| Structure Description | Crystal Structure of AKT1 in Complex with Covalent-Allosteric AKT Inhibitor 27 | PDB:6HHG | ||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | Yes | [7] |
| PDB Sequence |
DVAIVKEGWL
12 HKRGEYIKTW22 RPRYFLLKND32 GTFIGYKERP42 QDEAPLNNFS56 VAQCQLMKTE 66 RPRPNTFIIR76 CLQWTTVIER86 TFHVETPEER96 EEWTTAIQTV106 ADGLKKRVTM 147 NEFEYLKLLG157 KGTFGKVILV167 KEKATGRYYA177 MKILKKEVIS205 RHPFLTALKY 215 SFQTHDRLCF225 VMEYANGGEL235 FFHLSRERVF245 SEDRARFYGA255 EIVSALDYLH 265 SEKNVVYRDL275 KLENLMLDKD285 GHIKITDFGL295 CKEGIKTMKT308 FCGTPEYLAP 318 EVLEDNDYGR328 AVDWWGLGVV338 MYEMMCGRLP348 FYNQDHEKLF358 ELILMEEIRF 368 PRTLGPEAKS378 LLSGLLKKDP388 KQRLGGGSED398 AKEIMQHRFF408 AGIVWQHVYE 418 KKLSPPFKPQ428 VTSETDTRYF438 DEEFTA
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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 .G4T or .G4T2 or .G4T3 or :3G4T;style chemicals stick;color identity;select .A:16 or .A:17 or .A:18 or .A:79 or .A:80 or .A:82 or .A:84 or .A:85 or .A:205 or .A:210 or .A:211 or .A:263 or .A:264 or .A:268 or .A:270 or .A:271 or .A:272 or .A:273 or .A:274 or .A:290 or .A:291 or .A:292 or .A:296 or .A:297 or .A:310 or .A:311; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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GLY16
4.402
GLU17
2.396
TYR18
3.842
GLN79
4.209
TRP80
3.455
THR82
4.340
ILE84
3.952
GLU85
3.083
SER205
3.537
LEU210
3.671
THR211
3.418
TYR263
4.957
LEU264
3.846
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| Ligand Name: N-[3-[1-[[4-(5-methyl-6-oxo-3-phenyl-1H-pyrazin-2-yl)phenyl]methyl]piperidin-4-yl]-2-oxo-1H-benzimidazol-5-yl]propanamide | Ligand Info | |||||
| Structure Description | Crystal Structure of AKT1 in Complex with Covalent-Allosteric AKT Inhibitor 16a | PDB:6S9W | ||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | Yes | [8] |
| PDB Sequence |
DVAIVKEGWL
12 HKRGEYIKTW22 RPRYFLLKND32 GTFIGYKERP42 QDVDQREAPL52 NNFSVAQCQL 62 MKTERPRPNT72 FIIRCLQWTT82 VIERTFHVET92 PEEREEWTTA102 IQTVADGLKK 112 KHRVTMNEFE151 YLKLLGKGTF161 GKVILVKEKA171 TGRYYAMKIL181 KKEVIVAKDE 191 VAHTLTENRV201 LQNSRHPFLT211 ALKYSFQTHD221 RLCFVMEYAN231 GGELFFHLSR 241 ERVFSEDRAR251 FYGAEIVSAL261 DYLHSEKNVV271 YRDLKLENLM281 LDKDGHIKIT 291 DFGLCKEGIK301 ATMKTFCGTP313 EYLAPEVLED323 NDYGRAVDWW333 GLGVVMYEMM 343 CGRLPFYNQD353 HEKLFELILM363 EEIRFPRTLG373 PEAKSLLSGL383 LKKDPKQRLG 393 GGSEDAKEIM403 QHRFFAGIVW413 QHVYEKKLSP423 PFKPQVTSET433 DTRYFDEEFT 443 A
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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 .L1Z or .L1Z2 or .L1Z3 or :3L1Z;style chemicals stick;color identity;select .A:17 or .A:18 or .A:54 or .A:79 or .A:80 or .A:82 or .A:84 or .A:85 or .A:204 or .A:210 or .A:211 or .A:264 or .A:268 or .A:270 or .A:271 or .A:272 or .A:273 or .A:274 or .A:290 or .A:291 or .A:292 or .A:295 or .A:296 or .A:297 or .A:310 or .A:326; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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GLU17
3.124
TYR18
3.911
ASN54
4.175
GLN79
4.369
TRP80
3.555
THR82
4.251
ILE84
3.784
GLU85
4.704
ASN204
4.785
LEU210
3.787
THR211
3.488
LEU264
3.759
LYS268
3.940
|
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| Ligand Name: N-[3-[1-[[4-[5-(hydroxymethyl)-3-phenylpyridin-2-yl]phenyl]methyl]piperidin-4-yl]-2-oxo-1H-benzimidazol-5-yl]propanamide | Ligand Info | |||||
| Structure Description | Co-Crystal Structure of Akt1 in Complex with Covalent-Allosteric Akt Inhibitor 3 | PDB:7NH4 | ||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | Yes | [5] |
| PDB Sequence |
VAIVKEGWLH
13 KRGEYIKTWR23 PRYFLLKNDG33 TFIGYKERPQ43 DREAPLNNFS56 VAQCQLMKTE 66 RPRPNTFIIR76 CLQWTTVIER86 TFHVETPEER96 EEWTTAIQTV106 ADGLKKRVTM 147 NEFEYLKLLG157 KGTFGKVILV167 KEKATGRYYA177 MKILKKEVIS205 RHPFLTALKY 215 SFQTHDRLCF225 VMEYANGGEL235 FFHLSRERVF245 SEDRARFYGA255 EIVSALDYLH 265 SEKNVVYRDL275 KLENLMLDKD285 GHIKITDFGL295 CKEGIKTFCG311 TPEYLAPEVL 321 EDNDYGRAVD331 WWGLGVVMYE341 MMCGRLPFYN351 QDHEKLFELI361 LMEEIRFPRT 371 LGPEAKSLLS381 GLLKKDPKQR391 LGGGSEDAKE401 IMQHRFFAGI411 VWQHVYEKKL 421 SPPFKPQVTS431 ETDTRYFDEE441 FTA
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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 .UCE or .UCE2 or .UCE3 or :3UCE;style chemicals stick;color identity;select .A:17 or .A:18 or .A:54 or .A:79 or .A:80 or .A:82 or .A:84 or .A:85 or .A:205 or .A:210 or .A:211 or .A:264 or .A:268 or .A:270 or .A:271 or .A:272 or .A:273 or .A:274 or .A:290 or .A:291 or .A:292 or .A:295 or .A:296 or .A:297 or .A:310 or .A:311 or .A:326; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLU17
4.411
TYR18
3.651
ASN54
4.499
GLN79
3.896
TRP80
3.644
THR82
4.283
ILE84
2.854
GLU85
4.884
SER205
3.751
LEU210
3.740
THR211
3.366
LEU264
3.779
LYS268
3.533
VAL270
3.893
|
|||||
| Ligand Name: N-[3-[1-[[4-[5-[(4-hydroxyphenyl)methyl]-6-oxo-2-phenyl-1H-pyrazin-3-yl]phenyl]methyl]piperidin-4-yl]-2-oxo-1H-benzimidazol-5-yl]propanamide | Ligand Info | |||||
| Structure Description | Crystal Structure of AKT1 in Complex with Covalent-Allosteric AKT Inhibitor 15c | PDB:6S9X | ||||
| Method | X-ray diffraction | Resolution | 2.60 Å | Mutation | Yes | [8] |
| PDB Sequence |
DVAIVKEGWL
12 HKRGEYIKTW22 RPRYFLLKND32 GTFIGYKERP42 QDEAPLNNFS56 VAQCQLMKTE 66 RPRPNTFIIR76 CLQWTTVIER86 TFHVETPEER96 EEWTTAIQTV106 ADGLKRVTMN 148 EFEYLKLLGK158 GTFGKVILVK168 EKATGRYYAM178 KILKKEVIQN204 SRHPFLTALK 214 YSFQTHDRLC224 FVMEYANGGE234 LFFHLSRERV244 FSEDRARFYG254 AEIVSALDYL 264 HSEKNVVYRD274 LKLENLMLDK284 DGHIKITDFG294 LCKEGIKFCG311 TPEYLAPEVL 321 EDNDYGRAVD331 WWGLGVVMYE341 MMCGRLPFYN351 QDHEKLFELI361 LMEEIRFPRT 371 LGPEAKSLLS381 GLLKKDPKQR391 LGGGSEDAKE401 IMQHRFFAGI411 VWQHVYEKKL 421 SPPFKPQVTS431 ETDTRYFDEE441 FT
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .L1W or .L1W2 or .L1W3 or :3L1W;style chemicals stick;color identity;select .A:17 or .A:18 or .A:53 or .A:78 or .A:79 or .A:80 or .A:82 or .A:84 or .A:205 or .A:210 or .A:211 or .A:263 or .A:264 or .A:268 or .A:270 or .A:271 or .A:272 or .A:273 or .A:274 or .A:290 or .A:291 or .A:292 or .A:295 or .A:296 or .A:297 or .A:310 or .A:311; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLU17
4.060
TYR18
3.805
ASN53
3.883
LEU78
4.946
GLN79
3.259
TRP80
3.470
THR82
3.833
ILE84
3.302
SER205
4.074
LEU210
3.535
THR211
3.485
TYR263
4.938
LEU264
3.761
LYS268
3.599
|
|||||
| Ligand Name: Heat Shock Protein Inhibitor I | Ligand Info | |||||
| Structure Description | Crystal Structure of Human AKT1 with an Allosteric Inhibitor | PDB:3O96 | ||||
| Method | X-ray diffraction | Resolution | 2.70 Å | Mutation | No | [9] |
| PDB Sequence |
SDVAIVKEGW
11 LHKRGEYIKT21 WRPRYFLLKN31 DGTFIGYKER41 PQDVEAPLNN54 FSVAQCQLMK 64 TERPRPNTFI74 IRCLQWTTVI84 ERTFTPEERE97 EWTTAIQTVA107 DGLKKQVTMN 148 EFEYLKLLGK158 GTFGKVILVK168 EKATGRYYAM178 KILKKEVIVA188 NRVLQNSRHP 208 FLTALKYSFQ218 THDRLCFVME228 YANGGELFFH238 LSRERVFSED248 RARFYGAEIV 258 SALDYLHSEK268 NVVYRDLKLE278 NLMLDKDGHI288 KITDFGLCKE298 PEYLAPEVLE 322 DNDYGRAVDW332 WGLGVVMYEM342 MCGRLPFYNQ352 DHEKLFELIL362 MEEIRFPRTL 372 GPEAKSLLSG382 LLKKDPKQRL392 GGGSEDAKEI402 MQHRFFAGIV412 WQHVYEKKLS 422 PPFKPQV
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .IQO or .IQO2 or .IQO3 or :3IQO;style chemicals stick;color identity;select .A:54 or .A:79 or .A:80 or .A:82 or .A:83 or .A:84 or .A:85 or .A:201 or .A:205 or .A:210 or .A:211 or .A:264 or .A:268 or .A:270 or .A:271 or .A:272 or .A:273 or .A:274 or .A:290 or .A:291 or .A:292 or .A:296 or .A:297 or .A:326; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ASN54
4.964
GLN79
4.675
TRP80
3.413
THR82
3.948
VAL83
3.739
ILE84
3.460
GLU85
3.745
VAL201
4.286
SER205
2.893
LEU210
3.661
THR211
3.584
LEU264
3.640
|
|||||
| Ligand Name: N-[1-[[4-(5-oxo-3-phenyl-6H-1,6-naphthyridin-2-yl)phenyl]methyl]piperidin-4-yl]-3-(propanoylamino)benzamide | Ligand Info | |||||
| Structure Description | Crystal Structure of AKT1 in Complex with Covalent-Allosteric AKT Inhibitor 30b | PDB:6HHI | ||||
| Method | X-ray diffraction | Resolution | 2.70 Å | Mutation | Yes | [7] |
| PDB Sequence |
DVAIVKEGWL
12 HKRGEYIKTW22 RPRYFLLKND32 GTFIGYKERP42 QDREAPLNNF55 SVAQCQLMKT 65 ERPRPNTFII75 RCLQWTTVIE85 RTFHVETPEE95 REEWTTAIQT105 VADGLKKRVT 146 MNEFEYLKLL156 GKGTFGKVIL166 VKEKATGRYY176 AMKILKKEVI186 QNSRHPFLTA 212 LKYSFQTHDR222 LCFVMEYANG232 GELFFHLSRE242 RVFSEDRARF252 YGAEIVSALD 262 YLHSEKNVVY272 RDLKLENLML282 DKDGHIKITD292 FGLCKEGIKT305 MKTFCGTPEY 315 LAPEVLEDND325 YGRAVDWWGL335 GVVMYEMMCG345 RLPFYNQDHE355 KLFELILMEE 365 IRFPRTLGPE375 AKSLLSGLLK385 KDPKQRLGGG395 SEDAKEIMQH405 RFFAGIVWQH 415 VYEKKLSPPF425 KPQVTSETDT435 RYFDEEFTA
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .G4N or .G4N2 or .G4N3 or :3G4N;style chemicals stick;color identity;select .A:17 or .A:18 or .A:54 or .A:79 or .A:80 or .A:82 or .A:83 or .A:84 or .A:85 or .A:86 or .A:161 or .A:205 or .A:210 or .A:211 or .A:263 or .A:264 or .A:268 or .A:270 or .A:271 or .A:272 or .A:273 or .A:274 or .A:290 or .A:291 or .A:292 or .A:296 or .A:297 or .A:326; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLU17
3.392
TYR18
4.940
ASN54
4.811
GLN79
4.401
TRP80
3.538
THR82
4.089
VAL83
3.954
ILE84
3.097
GLU85
2.776
ARG86
4.255
PHE161
4.171
SER205
3.308
LEU210
3.494
THR211
3.516
|
|||||
| Ligand Name: N-[4-[4-[[4-(5-oxo-3-phenyl-6H-1,6-naphthyridin-2-yl)phenyl]methyl]piperazin-1-yl]phenyl]propanamide | Ligand Info | |||||
| Structure Description | Crystal Structure of AKT1 in Complex with Covalent-Allosteric AKT Inhibitor 31 | PDB:6HHH | ||||
| Method | X-ray diffraction | Resolution | 2.70 Å | Mutation | Yes | [7] |
| PDB Sequence |
SDVAIVKEGW
11 LHKRGEYIKT21 WRPRYFLLKN31 DGTFIGYKER41 PQDVEAPLNN54 FSVAQCQLMK 64 TERPRPNTFI74 IRCLQWTTVI84 ERTFHVETPE94 EREEWTTAIQ104 TVADGLKKRV 145 TMNEFEYLKL155 LGKGTFGKVI165 LVKEKATGRY175 YAMKILKKEV185 RVLQNSRHPF 209 LTALKYSFQT219 HDRLCFVMEY229 ANGGELFFHL239 SRERVFSEDR249 ARFYGAEIVS 259 ALDYLHSEKN269 VVYRDLKLEN279 LMLDKDGHIK289 ITDFGLCKEG299 GTPEYLAPEV 320 LEDNDYGRAV330 DWWGLGVVMY340 EMMCGRLPFY350 NQDHEKLFEL360 ILMEEIRFPR 370 TLGPEAKSLL380 SGLLKKDPKQ390 RLGGGSEDAK400 EIMQHRFFAG410 IVWQHVYEKK 420 LSPPFKPQVT430 SETDTRYFD
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .G4Q or .G4Q2 or .G4Q3 or :3G4Q;style chemicals stick;color identity;select .A:17 or .A:80 or .A:82 or .A:83 or .A:84 or .A:85 or .A:205 or .A:210 or .A:211 or .A:263 or .A:264 or .A:268 or .A:270 or .A:271 or .A:272 or .A:273 or .A:274 or .A:290 or .A:291 or .A:292 or .A:295 or .A:296 or .A:297 or .A:298; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLU17
2.997
TRP80
3.553
THR82
3.481
VAL83
3.835
ILE84
3.449
GLU85
2.889
SER205
3.174
LEU210
3.631
THR211
3.609
TYR263
4.708
LEU264
3.821
LYS268
3.416
|
|||||
| Ligand Name: Borussertib | Ligand Info | |||||
| Structure Description | Crystal Structure of AKT1 in Complex with Covalent-Allosteric AKT Inhibitor Borussertib | PDB:6HHF | ||||
| Method | X-ray diffraction | Resolution | 2.90 Å | Mutation | Yes | [10] |
| PDB Sequence |
DVAIVKEGWL
12 HKRGEYIKTW22 RPRYFLLKND32 GTFIGYKERP42 PLNNFSVAQC60 QLMKTERPRP 70 NTFIIRCLQW80 TTVIERTFHV90 ETPEEREEWT100 TAIQTVADGL110 KKQVTMNEFE 151 YLKLLGKGTF161 GKVILVKEKA171 TGRYYAMKIL181 KKEVISRHPF209 LTALKYSFQT 219 HDRLCFVMEY229 ANGGELFFHL239 SRERVFSEDR249 ARFYGAEIVS259 ALDYLHSEKN 269 VVYRDLKLEN279 LMLDKDGHIK289 ITDFGLCKTP313 EYLAPEVLED323 NDYGRAVDWW 333 GLGVVMYEMM343 CGRLPFYNQD353 HEKLFELILM363 EEIRFPRTLG373 PEAKSLLSGL 383 LKKDPKQRLG393 GGSEDAKEIM403 QHRFFAGIVW413 QHVYEKKLSP423 PFKPQVTSET 433 DTRYFD
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .G4K or .G4K2 or .G4K3 or :3G4K;style chemicals stick;color identity;select .A:17 or .A:18 or .A:54 or .A:79 or .A:80 or .A:82 or .A:83 or .A:84 or .A:85 or .A:205 or .A:210 or .A:211 or .A:263 or .A:264 or .A:268 or .A:270 or .A:271 or .A:272 or .A:273 or .A:274 or .A:290 or .A:291 or .A:292 or .A:295 or .A:296 or .A:297 or .A:326; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLU17
3.590
TYR18
4.441
ASN54
3.725
GLN79
3.996
TRP80
3.304
THR82
4.351
VAL83
4.101
ILE84
3.614
GLU85
3.207
SER205
4.637
LEU210
3.584
THR211
3.758
TYR263
4.771
LEU264
3.734
|
|||||
| Ligand Name: 5-(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine | Ligand Info | |||||
| Structure Description | Crystal Structure of Akt-1 complexed with substrate peptide and inhibitor | PDB:3CQW | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | Yes | [11] |
| PDB Sequence |
RVTMNEFEYL
153 KLLGKGTFGK163 VILVKEKATG173 RYYAMKILKK183 EVIVAKDEVA193 HTLTENRVLQ 203 NSRHPFLTAL213 KYSFQTHDRL223 CFVMEYANGG233 ELFFHLSRER243 VFSEDRARFY 253 GAEIVSALDY263 LHSEKNVVYR273 DLKLENLMLD283 KDGHIKITDF293 GLCKEGIKDG 303 ATMKFCGTPE314 YLAPEVLEDN324 DYGRAVDWWG334 LGVVMYEMMC344 GRLPFYNQDH 354 EKLFELILME364 EIRFPRTLGP374 EAKSLLSGLL384 KKDPKQRLGG394 GSEDAKEIMQ 404 HRFFAGIVWQ414 HVYEKKLSPP424 FKPQVTSETD434 TRYFDEEFTA444 QMIERRPHFP 470 QFDYSASS
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .CQW or .CQW2 or .CQW3 or :3CQW;style chemicals stick;color identity;select .A:156 or .A:157 or .A:164 or .A:177 or .A:179 or .A:211 or .A:227 or .A:228 or .A:229 or .A:230 or .A:234 or .A:278 or .A:279 or .A:281 or .A:291 or .A:292 or .A:438; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: N-{[(3s)-3-Amino-1-(5-Ethyl-7h-Pyrrolo[2,3-D]pyrimidin-4-Yl)pyrrolidin-3-Yl]methyl}-2,4-Difluorobenzamide | Ligand Info | |||||
| Structure Description | Crystal structure of Akt-1-inhibitor complexes | PDB:3MVH | ||||
| Method | X-ray diffraction | Resolution | 2.01 Å | Mutation | Yes | [12] |
| PDB Sequence |
VTMNEFEYLK
154 LLGKGTFGKV164 ILVKEKATGR174 YYAMKILKKE184 VIVAKDEVAH194 TLTENRVLQN 204 SRHPFLTALK214 YSFQTHDRLC224 FVMEYANGGE234 LFFHLSRERV244 FSEDRARFYG 254 AEIVSALDYL264 HSEKNVVYRD274 LKLENLMLDK284 DGHIKITDFG294 LCKEGIKDGA 304 TMKFCGTPEY315 LAPEVLEDND325 YGRAVDWWGL335 GVVMYEMMCG345 RLPFYNQDHE 355 KLFELILMEE365 IRFPRTLGPE375 AKSLLSGLLK385 KDPKQRLGGG395 SEDAKEIMQH 405 RFFAGIVWQH415 VYEKKLSPPF425 KPQVTSETDT435 RYFDEEFTAQ445 RPHFPQFDYS 475 A
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .WFE or .WFE2 or .WFE3 or :3WFE;style chemicals stick;color identity;select .A:156 or .A:157 or .A:158 or .A:159 or .A:161 or .A:162 or .A:163 or .A:164 or .A:177 or .A:179 or .A:181 or .A:211 or .A:227 or .A:228 or .A:229 or .A:230 or .A:234 or .A:278 or .A:281 or .A:291 or .A:292 or .A:438; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU156
3.636
GLY157
3.063
LYS158
3.019
GLY159
3.745
PHE161
3.853
GLY162
3.381
LYS163
4.004
VAL164
3.374
ALA177
3.380
LYS179
3.764
LEU181
3.410
|
|||||
| Ligand Name: N-[2-(5-methyl-4H-1,2,4-triazol-3-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine | Ligand Info | |||||
| Structure Description | Crystal Structure of Akt-1 complexed with substrate peptide and inhibitor | PDB:3CQU | ||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | Yes | [11] |
| PDB Sequence |
RVTMNEFEYL
153 KLLGKGTFGK163 VILVKEKATG173 RYYAMKILKK183 EVIVAKDEVA193 HTLTENRVLQ 203 NSRHPFLTAL213 KYSFQTHDRL223 CFVMEYANGG233 ELFFHLSRER243 VFSEDRARFY 253 GAEIVSALDY263 LHSEKNVVYR273 DLKLENLMLD283 KDGHIKITDF293 GLCKEGIKDG 303 ATMKFCGTPE314 YLAPEVLEDN324 DYGRAVDWWG334 LGVVMYEMMC344 GRLPFYNQDH 354 EKLFELILME364 EIRFPRTLGP374 EAKSLLSGLL384 KKDPKQRLGG394 GSEDAKEIMQ 404 HRFFAGIVWQ414 HVYEKKLSPP424 FKPQVTSETD434 TRYFDEEFTA444 QMSERRPHFP 470 QFDYSASS
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .CQU or .CQU2 or .CQU3 or :3CQU;style chemicals stick;color identity;select .A:156 or .A:157 or .A:161 or .A:164 or .A:177 or .A:179 or .A:211 or .A:227 or .A:228 or .A:229 or .A:230 or .A:234 or .A:278 or .A:279 or .A:281 or .A:291 or .A:292 or .A:438; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (3r)-1-(5-Methyl-7h-Pyrrolo[2,3-D]pyrimidin-4-Yl)pyrrolidin-3-Amine | Ligand Info | |||||
| Structure Description | Crystal structure of Akt-1-inhibitor complexes | PDB:3MV5 | ||||
| Method | X-ray diffraction | Resolution | 2.47 Å | Mutation | Yes | [12] |
| PDB Sequence |
RVTMNEFEYL
153 KLLGKGTFGK163 VILVKEKATG173 RYYAMKILKK183 EVIVAKDEVA193 HTLTENRVLQ 203 NSRHPFLTAL213 KYSFQTHDRL223 CFVMEYANGG233 ELFFHLSRER243 VFSEDRARFY 253 GAEIVSALDY263 LHSEKNVVYR273 DLKLENLMLD283 KDGHIKITDF293 GLCKEGIKDG 303 ATMKFCGTPE314 YLAPEVLEDN324 DYGRAVDWWG334 LGVVMYEMMC344 GRLPFYNQDH 354 EKLFELILME364 EIRFPRTLGP374 EAKSLLSGLL384 KKDPKQRLGG394 GSEDAKEIMQ 404 HRFFAGIVWQ414 HVYEKKLSPP424 FKPQVTSETD434 TRYFDEEFTA444 QMIRPHFPQF 472 DYSAS
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .XFE or .XFE2 or .XFE3 or :3XFE;style chemicals stick;color identity;select .A:156 or .A:157 or .A:164 or .A:177 or .A:179 or .A:211 or .A:227 or .A:228 or .A:229 or .A:230 or .A:234 or .A:278 or .A:281 or .A:291 or .A:292 or .A:438; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: N-{(2s)-3-[(3s)-8',9'-Dihydro-1h,3'h-Spiro[piperidine-3,7'-Pyrano[3,2-E]indazol]-1-Yl]-2-Hydroxypropyl}-N-(2-Ethoxyethyl)-2,6-Dimethylbenzenesulfonamide | Ligand Info | |||||
| Structure Description | Spirochromane Akt Inhibitors | PDB:3QKL | ||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | Yes | [13] |
| PDB Sequence |
RVTMNEFEYL
153 KLLGKGTFGK163 VILVKEKATG173 RYYAMKILKK183 EVIVAKDEVA193 HTLTENRVLQ 203 NSRHPFLTAL213 KYSFQTHDRL223 CFVMEYANGG233 ELFFHLSRER243 VFSEDRARFY 253 GAEIVSALDY263 LHSEKNVVYR273 DLKLENLMLD283 KDGHIKITDF293 GLCKEGIKDG 303 ATMKFCGTPE314 YLAPEVLEDN324 DYGRAVDWWG334 LGVVMYEMMC344 GRLPFYNQDH 354 EKLFELILME364 EIRFPRTLGP374 EAKSLLSGLL384 KKDPKQRLGG394 GSEDAKEIMQ 404 HRFFAGIVWQ414 HVYEKKLSPP424 FKPQVTSETD434 TRYFDEEFTA444 QMITRPHFPQ 471 FDYSASS
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .SMR or .SMR2 or .SMR3 or :3SMR;style chemicals stick;color identity;select .A:156 or .A:157 or .A:158 or .A:159 or .A:160 or .A:161 or .A:162 or .A:163 or .A:164 or .A:177 or .A:179 or .A:181 or .A:191 or .A:194 or .A:195 or .A:211 or .A:227 or .A:228 or .A:229 or .A:230 or .A:234 or .A:278 or .A:279 or .A:281 or .A:291 or .A:292 or .A:438; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU156
3.831
GLY157
3.163
LYS158
3.202
GLY159
3.642
THR160
3.663
PHE161
3.050
GLY162
3.650
LYS163
3.808
VAL164
3.665
ALA177
3.306
LYS179
3.679
LEU181
3.785
GLU191
3.763
HIS194
4.658
|
|||||
| Ligand Name: N-(2-Ethoxyethyl)-N-{(2s)-2-Hydroxy-3-[(5r)-2-(Quinazolin-4-Yl)-2,7-Diazaspiro[4.5]dec-7-Yl]propyl}-2,6-Dimethylbenzenesulfonamide | Ligand Info | |||||
| Structure Description | Spirocyclic sulfonamides as AKT inhibitors | PDB:3QKM | ||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | Yes | [14] |
| PDB Sequence |
RVTMNEFEYL
153 KLLGKGTFGK163 VILVKEKATG173 RYYAMKILKK183 EVIVAKDEVA193 HTLTENRVLQ 203 NSRHPFLTAL213 KYSFQTHDRL223 CFVMEYANGG233 ELFFHLSRER243 VFSEDRARFY 253 GAEIVSALDY263 LHSEKNVVYR273 DLKLENLMLD283 KDGHIKITDF293 GLCKEGIKDG 303 ATMKFCGTPE314 YLAPEVLEDN324 DYGRAVDWWG334 LGVVMYEMMC344 GRLPFYNQDH 354 EKLFELILME364 EIRFPRTLGP374 EAKSLLSGLL384 KKDPKQRLGG394 GSEDAKEIMQ 404 HRFFAGIVWQ414 HVYEKKLSPP424 FKPQVTSETD434 TRYFDEEFTA444 QMITITPSME 459 CVDSERRPHF469 PQFDYSASS
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .SM9 or .SM92 or .SM93 or :3SM9;style chemicals stick;color identity;select .A:156 or .A:157 or .A:158 or .A:159 or .A:160 or .A:161 or .A:162 or .A:163 or .A:164 or .A:177 or .A:179 or .A:181 or .A:186 or .A:191 or .A:195 or .A:211 or .A:227 or .A:228 or .A:229 or .A:230 or .A:234 or .A:278 or .A:279 or .A:281 or .A:291 or .A:292 or .A:438; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU156
3.756
GLY157
3.115
LYS158
3.310
GLY159
3.642
THR160
3.604
PHE161
3.099
GLY162
3.553
LYS163
3.495
VAL164
3.601
ALA177
3.422
LYS179
3.650
LEU181
3.945
ILE186
3.815
GLU191
3.679
|
|||||
| Ligand Name: N-(2-Ethoxyethyl)-N-{(2s)-2-Hydroxy-3-[(2r)-6-Hydroxy-4-Oxo-3,4-Dihydro-1'h-Spiro[chromene-2,3'-Piperidin]-1'-Yl]propyl}-2,6-Dimethylbenzenesulfonamide | Ligand Info | |||||
| Structure Description | Spirochromane Akt Inhibitors | PDB:3QKK | ||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | Yes | [13] |
| PDB Sequence |
RVTMNEFEYL
153 KLLGKGTFGK163 VILVKEKATG173 RYYAMKILKK183 EVIVAKDEVA193 HTLTENRVLQ 203 NSRHPFLTAL213 KYSFQTHDRL223 CFVMEYANGG233 ELFFHLSRER243 VFSEDRARFY 253 GAEIVSALDY263 LHSEKNVVYR273 DLKLENLMLD283 KDGHIKITDF293 GLCKEGIKDG 303 ATMKFCGTPE314 YLAPEVLEDN324 DYGRAVDWWG334 LGVVMYEMMC344 GRLPFYNQDH 354 EKLFELILME364 EIRFPRTLGP374 EAKSLLSGLL384 KKDPKQRLGG394 GSEDAKEIMQ 404 HRFFAGIVWQ414 HVYEKKLSPP424 FKPQVTSETD434 TRYFDEEFTA444 QMITIMECVD 462 SERRPHFPQF472 DYSASS
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .SMH or .SMH2 or .SMH3 or :3SMH;style chemicals stick;color identity;select .A:156 or .A:157 or .A:158 or .A:159 or .A:160 or .A:161 or .A:162 or .A:163 or .A:164 or .A:177 or .A:179 or .A:181 or .A:186 or .A:191 or .A:194 or .A:195 or .A:227 or .A:228 or .A:229 or .A:230 or .A:234 or .A:278 or .A:279 or .A:281 or .A:291 or .A:292 or .A:438; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU156
3.413
GLY157
3.334
LYS158
3.305
GLY159
3.726
THR160
3.781
PHE161
3.002
GLY162
3.624
LYS163
3.811
VAL164
3.571
ALA177
3.111
LYS179
3.580
LEU181
3.948
ILE186
3.859
GLU191
3.612
|
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| Ligand Name: (2r)-3-(1h-Indol-3-Yl)-1-{4-[(5s)-5-Methyl-5,7-Dihydrothieno[3,4-D]pyrimidin-4-Yl]piperazin-1-Yl}-1-Oxopropan-2-Amine | Ligand Info | |||||
| Structure Description | Discovery of dihydrothieno- and dihydrofuropyrimidines as potent pan Akt inhibitors | PDB:3OW4 | ||||
| Method | X-ray diffraction | Resolution | 2.60 Å | Mutation | Yes | [15] |
| PDB Sequence |
RVTMNEFEYL
153 KLLGKGTFGK163 VILVKEKATG173 RYYAMKILKK183 EVIVAKDEVA193 HTLTENRVLQ 203 NSRHPFLTAL213 KYSFQTHDRL223 CFVMEYANGG233 ELFFHLSRER243 VFSEDRARFY 253 GAEIVSALDY263 LHSEKNVVYR273 DLKLENLMLD283 KDGHIKITDF293 GLCKEGIKDG 303 ATMKFCGTPE314 YLAPEVLEDN324 DYGRAVDWWG334 LGVVMYEMMC344 GRLPFYNQDH 354 EKLFELILME364 EIRFPRTLGP374 EAKSLLSGLL384 KKDPKQRLGG394 GSEDAKEIMQ 404 HRFFAGIVWQ414 HVYEKKLSPP424 FKPQVTSETD434 TRYFDEEFTA444 QMITRPHFPQ 471 FDYSASS
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .SMY or .SMY2 or .SMY3 or :3SMY;style chemicals stick;color identity;select .A:156 or .A:157 or .A:158 or .A:159 or .A:162 or .A:163 or .A:164 or .A:177 or .A:179 or .A:181 or .A:211 or .A:227 or .A:228 or .A:229 or .A:230 or .A:234 or .A:281 or .A:291 or .A:292 or .A:438 or .A:442; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU156
3.483
GLY157
3.605
LYS158
4.012
GLY159
3.880
GLY162
3.466
LYS163
3.715
VAL164
3.692
ALA177
3.772
LYS179
3.935
LEU181
4.388
THR211
3.847
|
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| Ligand Name: (2S)-2-(4-chlorobenzyl)-3-oxo-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-amine | Ligand Info | |||||
| Structure Description | Akt1 kinase domain with pyrrolopyrimidine inhibitor | PDB:3OCB | ||||
| Method | X-ray diffraction | Resolution | 2.70 Å | Mutation | Yes | [16] |
| PDB Sequence |
RVTMNEFEYL
153 KLLGKGTFGK163 VILVKEKATG173 RYYAMKILKK183 EVIVAKDEVA193 HTLTENRVLQ 203 NSRHPFLTAL213 KYSFQTHDRL223 CFVMEYANGG233 ELFFHLSRER243 VFSEDRARFY 253 GAEIVSALDY263 LHSEKNVVYR273 DLKLENLMLD283 KDGHIKITDF293 GLCKEGIKDG 303 ATMKFCGTPE314 YLAPEVLEDN324 DYGRAVDWWG334 LGVVMYEMMC344 GRLPFYNQDH 354 EKLFELILME364 EIRFPRTLGP374 EAKSLLSGLL384 KKDPKQRLGG394 GSEDAKEIMQ 404 HRFFAGIVWQ414 HVYEKKLSPP424 FKPQVTSETD434 TRYFDEEFTA444 QMRPHFPQFD 473 YSASS
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .XM1 or .XM12 or .XM13 or :3XM1;style chemicals stick;color identity;select .A:156 or .A:157 or .A:158 or .A:159 or .A:161 or .A:162 or .A:163 or .A:164 or .A:177 or .A:179 or .A:181 or .A:211 or .A:227 or .A:228 or .A:229 or .A:230 or .A:234 or .A:278 or .A:279 or .A:281 or .A:291 or .A:292 or .A:438; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU156
4.145
GLY157
4.008
LYS158
3.858
GLY159
3.828
PHE161
4.535
GLY162
3.273
LYS163
3.316
VAL164
3.728
ALA177
3.498
LYS179
3.698
LEU181
4.569
THR211
3.748
|
|||||
| Ligand Name: Selenomethionine | Ligand Info | |||||
| Structure Description | HIGH RESOLUTION STRUCTURE OF THE PLECKSTRIN HOMOLOGY DOMAIN OF PROTEIN KINASE B/AKT BOUND TO INS(1,3,4,5)-TETRAKISPHOPHATE | PDB:1H10 | ||||
| Method | X-ray diffraction | Resolution | 1.40 Å | Mutation | No | [17] |
| PDB Sequence |
SSDVAIVKEG
10 WLHKRGEYIK20 TWRPRYFLLK30 NDGTFIGYKE40 RPQDVDQREA50 PLNNFSVAQC 60 QLKTERPRPN71 TFIIRCLQWT81 TVIERTFHVE91 TPEEREEWTT101 AIQTVADGLK 111 KQEEE
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .MSE or .MSE2 or .MSE3 or :3MSE;style chemicals stick;color identity;select .A:0 or .A:2 or .A:3 or .A:4 or .A:5 or .A:61 or .A:62 or .A:64 or .A:65 or .A:72 or .A:73 or .A:74 or .A:75 or .A:76 or .A:85; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: Benzene-1,2,3,4-Tetrayl Tetrakis[dihydrogen (Phosphate)] | Ligand Info | |||||
| Structure Description | Structure of PKBalpha PH domain in complex with a novel inositol headgroup surrogate, benzene 1,2,3,4-tetrakisphosphate | PDB:2UVM | ||||
| Method | X-ray diffraction | Resolution | 1.94 Å | Mutation | No | [18] |
| PDB Sequence |
MSDVAIVKEG
10 WLHKRGEYIK20 TWRPRYFLLK30 NDGTFIGYKE40 RPQDVDQREA50 PLNNFSVAQC 60 QLMKTERPRP70 NTFIIRCLQW80 TTVIERTFHV90 ETPEEREEWT100 TAIQTVADGL 110 KKQEEE
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .GVF or .GVF2 or .GVF3 or :3GVF;style chemicals stick;color identity;select .A:14 or .A:15 or .A:16 or .A:17 or .A:18 or .A:19 or .A:23 or .A:25 or .A:52 or .A:53 or .A:54 or .A:55 or .A:86; 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 | An ATP-site on-off switch that restricts phosphatase accessibility of Akt. Sci Signal. 2012 May 8;5(223):ra37. | ||||
| REF 2 | Discovery of 4-amino-N-[(1S)-1-(4-chlorophenyl)-3-hydroxypropyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide (AZD5363), an orally bioavailable, potent inhibitor of Akt kinases. J Med Chem. 2013 Mar 14;56(5):2059-73. | ||||
| REF 3 | Discovery of 3-(3-(4-(1-Aminocyclobutyl)phenyl)-5-phenyl-3H-imidazo[4,5-b]pyridin-2-yl)pyridin-2-amine (ARQ 092): An Orally Bioavailable, Selective, and Potent Allosteric AKT Inhibitor. J Med Chem. 2016 Jul 14;59(13):6455-69. | ||||
| REF 4 | Binding of phosphatidylinositol 3,4,5-trisphosphate to the pleckstrin homology domain of protein kinase B induces a conformational change. Biochem J. 2003 Nov 1;375(Pt 3):531-8. | ||||
| REF 5 | Cellular model system to dissect the isoform-selectivity of Akt inhibitors. Nat Commun. 2021 Sep 6;12(1):5297. | ||||
| REF 6 | Discovery and optimization of a series of 3-(3-phenyl-3H-imidazo[4,5-b]pyridin-2-yl)pyridin-2-amines: orally bioavailable, selective, and potent ATP-independent Akt inhibitors. J Med Chem. 2012 Jun 14;55(11):5291-310. | ||||
| REF 7 | Structural and chemical insights into the covalent-allosteric inhibition of the protein kinase Akt. Chem Sci. 2019 Feb 13;10(12):3573-3585. | ||||
| REF 8 | Covalent-Allosteric Inhibitors to Achieve Akt Isoform-Selectivity. Angew Chem Int Ed Engl. 2019 Dec 19;58(52):18823-18829. | ||||
| REF 9 | Crystal structure of human AKT1 with an allosteric inhibitor reveals a new mode of kinase inhibition. PLoS One. 2010 Sep 23;5(9):e12913. | ||||
| REF 10 | Preclinical Efficacy of Covalent-Allosteric AKT Inhibitor Borussertib in Combination with Trametinib in KRAS-Mutant Pancreatic and Colorectal Cancer. Cancer Res. 2019 May 1;79(9):2367-2378. | ||||
| REF 11 | Synthesis and structure based optimization of novel Akt inhibitors. Bioorg Med Chem Lett. 2008 Jun 1;18(11):3359-63. | ||||
| REF 12 | Design of selective, ATP-competitive inhibitors of Akt. J Med Chem. 2010 Jun 24;53(12):4615-22. | ||||
| REF 13 | Discovery and SAR of spirochromane Akt inhibitors. Bioorg Med Chem Lett. 2011 Apr 15;21(8):2410-4. | ||||
| REF 14 | Discovery of spirocyclic sulfonamides as potent Akt inhibitors with exquisite selectivity against PKA. Bioorg Med Chem Lett. 2011 Apr 15;21(8):2335-40. | ||||
| REF 15 | Discovery of dihydrothieno- and dihydrofuropyrimidines as potent pan Akt inhibitors. Bioorg Med Chem Lett. 2010 Dec 1;20(23):7037-41. | ||||
| REF 16 | Discovery of pyrrolopyrimidine inhibitors of Akt. Bioorg Med Chem Lett. 2010 Oct 1;20(19):5607-12. | ||||
| REF 17 | High-resolution structure of the pleckstrin homology domain of protein kinase b/akt bound to phosphatidylinositol (3,4,5)-trisphosphate. Curr Biol. 2002 Jul 23;12(14):1256-62. | ||||
| REF 18 | Novel inositol phospholipid headgroup surrogate crystallized in the pleckstrin homology domain of protein kinase Balpha. ACS Chem Biol. 2007 Apr 24;2(4):242-6. | ||||
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