Binding Site Information of Target
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T92966 | Target Info | |||
| Target Name | Hepatocellular carcinoma-associated antigen 90 (TPX2) | ||||
| Synonyms | Restricted expression proliferation-associated protein 100; Protein fls353; Hepatocellular carcinoma-associated antigen 519; HCA519; Differentially expressed in cancerous and non-cancerous lung cells 2; DIL2; DIL-2; C20orf2; C20orf1 | ||||
| Target Type | Literature-reported Target | ||||
| Gene Name | TPX2 | ||||
| Biochemical Class | TPX2 family | ||||
| UniProt ID | |||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| Ligand Name: Adenosine monophosphate | Ligand Info | |||||
| Structure Description | TPX2 residues 7-20 fused to Aurora A residues 116-389 with C290 disulfide bonded to compound 8-34, and in complex with AMP-PNP | PDB:6VPM | ||||
| Method | X-ray diffraction | Resolution | 1.58 Å | Mutation | No | [1] |
| PDB Sequence |
MSYSYDAPSD
15 FINFSSKRQW128 ALEDFEIGRP138 LGKGKFGNVY148 LAREKQSKFI158 LALKVLFKAQ 168 LEKAGVEHQL178 RREVEIQSHL188 RHPNILRLYG198 YFHDATRVYL208 ILEYAPLGTV 218 YRELQKLSKF228 DEQRTATYIT238 ELANALSYCH248 SKRVIHRDIK258 PENLLLGSAG 268 ELKIADFGWS278 VHAPTLCGTL293 DYLPPEMIEG303 RMHDEKVDLW313 SLGVLCYEFL 323 VGKPPFEANT333 YQETYKRISR343 VEFTFPDFVT353 EGARDLISRL363 LKHNPSQRPM 373 LREVLEHPWI383 TANSSK
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| Ligand Name: Ammonia | Ligand Info | |||||
| Structure Description | Crystal structure of Aurora-A bound to a hydrocarbon-stapled proteomimetic of TPX2 | PDB:5LXM | ||||
| Method | X-ray diffraction | Resolution | 2.08 Å | Mutation | Yes | [2] |
| PDB Sequence |
SSYSYDAPSD
15 FINFSSLTQN30 IDSWFEKANE42 N
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| Ligand Name: Phosphonothreonine | Ligand Info | |||||
| Structure Description | TPX2 residues 7-20 fused to Aurora A residues 116-389 with C290 disulfide bonded to compound 8-34, and in complex with AMP-PNP | PDB:6VPM | ||||
| Method | X-ray diffraction | Resolution | 1.58 Å | Mutation | No | [1] |
| PDB Sequence |
MSYSYDAPSD
15 FINFSSKRQW128 ALEDFEIGRP138 LGKGKFGNVY148 LAREKQSKFI158 LALKVLFKAQ 168 LEKAGVEHQL178 RREVEIQSHL188 RHPNILRLYG198 YFHDATRVYL208 ILEYAPLGTV 218 YRELQKLSKF228 DEQRTATYIT238 ELANALSYCH248 SKRVIHRDIK258 PENLLLGSAG 268 ELKIADFGWS278 VHAPTLCGTL293 DYLPPEMIEG303 RMHDEKVDLW313 SLGVLCYEFL 323 VGKPPFEANT333 YQETYKRISR343 VEFTFPDFVT353 EGARDLISRL363 LKHNPSQRPM 373 LREVLEHPWI383 TANSSK
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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:287 or .A:289 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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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: AMP-PNP | Ligand Info | |||||
| Structure Description | TPX2 residues 7-20 fused to Aurora A residues 116-389 with C290 disulfide bonded to compound 7-80, and in complex with AMP-PNP | PDB:6VPL | ||||
| Method | X-ray diffraction | Resolution | 1.86 Å | Mutation | No | [1] |
| PDB Sequence |
MSYSYDAPSD
15 FINFSSKRQW128 ALEDFEIGRP138 LGKGKFGNVY148 LAREKQSKFI158 LALKVLFKAQ 168 LEKAGVEHQL178 RREVEIQSHL188 RHPNILRLYG198 YFHDATRVYL208 ILEYAPLGTV 218 YRELQKLSKF228 DEQRTATYIT238 ELANALSYCH248 SKRVIHRDIK258 PENLLLGSAG 268 ELKIADFGWS278 VHAPTLCGTL293 DYLPPEMIEG303 RMHDEKVDLW313 SLGVLCYEFL 323 VGKPPFEANT333 YQETYKRISR343 VEFTFPDFVT353 EGARDLISRL363 LKHNPSQRPM 373 LREVLEHPWI383 TANSSK
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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:139 or .A:140 or .A:141 or .A:142 or .A:143 or .A:144 or .A:147 or .A:160 or .A:162 or .A:164 or .A:194 or .A:210 or .A:211 or .A:212 or .A:213 or .A:217 or .A:261 or .A:263 or .A:274; 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: DTD | Ligand Info | |||||
| Structure Description | TPX2 residues 7-20 fused to Aurora A residues 116-389 modified with cacodylate and in complex with AMP-PNP | PDB:6VPH | ||||
| Method | X-ray diffraction | Resolution | 2.14 Å | Mutation | No | [1] |
| PDB Sequence |
HMSYSYDAPS
14 DFINFSSSKK125 RQWALEDFEI135 GRPLGKGKFG145 NVYLAREKQS155 KFILALKVLF 165 KAQLEKAGVE175 HQLRREVEIQ185 SHLRHPNILR195 LYGYFHDATR205 VYLILEYAPL 215 GTVYRELQKL225 SKFDEQRTAT235 YITELANALS245 YHSKRVIHRD256 IKPENLLLGS 266 AGELKIADFG276 WSVHAPSSRR286 LGTLDYLPPE299 MIEGRMHDEK309 VDLWSLGVLC 319 YEFLVGKPPF329 EANTYQETYK339 RISRVEFTFP349 DFVTEGARDL359 ISRLLKHNPS 369 QRPMLREVLE379 HPWITANSSK389
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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 .DTD or .DTD2 or .DTD3 or :3DTD;style chemicals stick;color identity;select .A:162 or .A:178 or .A:181 or .A:182 or .A:185 or .A:194 or .A:196 or .A:208 or .A:210 or .A:274 or .A:277; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: S-(Dimethylarsenic)Cysteine | Ligand Info | |||||
| Structure Description | TPX2 residues 7-20 fused to Aurora A residues 116-389 modified with cacodylate and in complex with AMP-PNP | PDB:6VPH | ||||
| Method | X-ray diffraction | Resolution | 2.14 Å | Mutation | No | [1] |
| PDB Sequence |
HMSYSYDAPS
14 DFINFSSSKK125 RQWALEDFEI135 GRPLGKGKFG145 NVYLAREKQS155 KFILALKVLF 165 KAQLEKAGVE175 HQLRREVEIQ185 SHLRHPNILR195 LYGYFHDATR205 VYLILEYAPL 215 GTVYRELQKL225 SKFDEQRTAT235 YITELANALS245 YHSKRVIHRD256 IKPENLLLGS 266 AGELKIADFG276 WSVHAPSSRR286 LGTLDYLPPE299 MIEGRMHDEK309 VDLWSLGVLC 319 YEFLVGKPPF329 EANTYQETYK339 RISRVEFTFP349 DFVTEGARDL359 ISRLLKHNPS 369 QRPMLREVLE379 HPWITANSSK389
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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 .CAS or .CAS2 or .CAS3 or :3CAS;style chemicals stick;color identity;select .A:173 or .A:174 or .A:177 or .A:185 or .A:188 or .A:193 or .A:243 or .A:244 or .A:245 or .A:246 or .A:248 or .A:249 or .A:250 or .A:251 or .A:252 or .A:254 or .A:255 or .A:272 or .A:278 or .A:281 or .A:289 or .A:291 or .A:292 or .A:293 or .A:294; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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GLY173
3.752
VAL174
3.653
GLN177
3.834
GLN185
4.974
LEU188
4.320
ILE193
3.727
ALA243
2.981
LEU244
3.204
SER245
3.206
TYR246
1.329
HIS248
1.329
SER249
3.164
LYS250
2.869
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| Ligand Name: N~2~-[(2H-1,3-benzodioxol-5-yl)acetyl]-N-[(pyridin-4-yl)methyl]-L-cysteinamide | Ligand Info | |||||
| Structure Description | TPX2 residues 7-20 fused to Aurora A residues 116-389 with C290 disulfide bonded to compound 8-34, and in complex with AMP-PNP | PDB:6VPM | ||||
| Method | X-ray diffraction | Resolution | 1.58 Å | Mutation | No | [1] |
| PDB Sequence |
MSYSYDAPSD
15 FINFSSKRQW128 ALEDFEIGRP138 LGKGKFGNVY148 LAREKQSKFI158 LALKVLFKAQ 168 LEKAGVEHQL178 RREVEIQSHL188 RHPNILRLYG198 YFHDATRVYL208 ILEYAPLGTV 218 YRELQKLSKF228 DEQRTATYIT238 ELANALSYCH248 SKRVIHRDIK258 PENLLLGSAG 268 ELKIADFGWS278 VHAPTLCGTL293 DYLPPEMIEG303 RMHDEKVDLW313 SLGVLCYEFL 323 VGKPPFEANT333 YQETYKRISR343 VEFTFPDFVT353 EGARDLISRL363 LKHNPSQRPM 373 LREVLEHPWI383 TANSSK
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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 .R74 or .R742 or .R743 or :3R74;style chemicals stick;color identity;select .A:289 or .A:290 or .A:293 or .A:296 or .A:300 or .A:301 or .A:302 or .A:303 or .A:306; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: N~2~-{(2R)-2-hydroxy-2-[4-(trifluoromethyl)phenyl]acetyl}-N-[(pyridin-2-yl)methyl]-L-cysteinamide | Ligand Info | |||||
| Structure Description | TPX2 residues 7-20 fused to Aurora A residues 116-389 with C290 disulfide bonded to compound 7-80, and in complex with AMP-PNP | PDB:6VPL | ||||
| Method | X-ray diffraction | Resolution | 1.86 Å | Mutation | No | [1] |
| PDB Sequence |
MSYSYDAPSD
15 FINFSSKRQW128 ALEDFEIGRP138 LGKGKFGNVY148 LAREKQSKFI158 LALKVLFKAQ 168 LEKAGVEHQL178 RREVEIQSHL188 RHPNILRLYG198 YFHDATRVYL208 ILEYAPLGTV 218 YRELQKLSKF228 DEQRTATYIT238 ELANALSYCH248 SKRVIHRDIK258 PENLLLGSAG 268 ELKIADFGWS278 VHAPTLCGTL293 DYLPPEMIEG303 RMHDEKVDLW313 SLGVLCYEFL 323 VGKPPFEANT333 YQETYKRISR343 VEFTFPDFVT353 EGARDLISRL363 LKHNPSQRPM 373 LREVLEHPWI383 TANSSK
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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 .R7D or .R7D2 or .R7D3 or :3R7D;style chemicals stick;color identity;select .A:289 or .A:290 or .A:293 or .A:296 or .A:300 or .A:301 or .A:302 or .A:303 or .A:306; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: (S)-2-Amino-2-methylhexanoic acid | Ligand Info | |||||
| Structure Description | Crystal structure of Aurora-A bound to a hydrocarbon-stapled proteomimetic of TPX2 | PDB:5LXM | ||||
| Method | X-ray diffraction | Resolution | 2.08 Å | Mutation | Yes | [2] |
| PDB Sequence |
SSYSYDAPSD
15 FINFSSLTQN30 IDSWFEKANE42 N
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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 .MK8 or .MK82 or .MK83 or :3MK8;style chemicals stick;color identity;select .D:33 or .D:34 or .D:35 or .D:36 or .D:38 or .D:39 or .D:40 or .D:42 or .D:43; 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 | Redox priming promotes Aurora A activation during mitosis. Sci Signal. 2020 Jul 21;13(641):eabb6707. | ||||
| REF 2 | A TPX2 Proteomimetic Has Enhanced Affinity for Aurora-A Due to Hydrocarbon Stapling of a Helix. ACS Chem Biol. 2016 Dec 16;11(12):3383-3390. | ||||
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