Binding Site Information of Target
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T13260 | Target Info | |||
| Target Name | Aromatase (CYP19A1) | ||||
| Synonyms | P-450AROM; Estrogen synthetase; Estrogen synthase; Cytochrome P450 19A1; Cytochrome P-450AROM; CYPXIX; CYP19; CYAR; ARO1 | ||||
| Target Type | Successful Target | ||||
| Gene Name | CYP19A1 | ||||
| Biochemical Class | Paired donor oxygen oxidoreductase | ||||
| UniProt ID | |||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| Ligand Name: Testosterone | Ligand Info | |||||
| Structure Description | HUMAN PLACENTAL AROMATASE CYTOCHROME P450 (CYP19A1) COMPLEXED WITH TESTOSTERONE | PDB:5JKW | ||||
| Method | X-ray diffraction | Resolution | 3.00 Å | Mutation | No | [1] |
| PDB Sequence |
SSIPGPGYCM
54 GIGPLISHGR64 FLWMGIGSAC74 NYYNRVYGEF84 MRVWISGEET94 LIISKSSSMF 104 HIMKHNHYSS114 RFGSKLGLQC124 IGMHEKGIIF134 NNNPELWKTT144 RPFFMKALSG 154 PGLVRMVTVC164 AESLKTHLDR174 LEEVTNESGY184 VDVLTLLRRV194 MLDTSNTLFL 204 RIPLDESAIV214 VKIQGYFDAW224 QALLIKPDIF234 FKISWLYKKY244 EKSVKDLKDA 254 IEVLIAEKRR264 RISTEEKLEE274 CMDFATELIL284 AEKRGDLTRE294 NVNQCILEML 304 IAAPDTMSVS314 LFFMLFLIAK324 HPNVEEAIIK334 EIQTVIGERD344 IKIDDIQKLK 354 VMENFIYESM364 RYQPVVDLVM374 RKALEDDVID384 GYPVKKGTNI394 ILNIGRMHRL 404 EFFPKPNEFT414 LENFAKNVPY424 RYFQPFGFGP434 RGCAGKYIAM444 VMMKAILVTL 454 LRRFHVKTLQ464 GQCVESIQKI474 HDLSLHPDET484 KNMLEMIFTP494 RN |
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| Ligand Name: Exemestane | Ligand Info | |||||
| Structure Description | Crystal structure of human placental aromatase complexed with breast cancer drug exemestane | PDB:3S7S | ||||
| Method | X-ray diffraction | Resolution | 3.21 Å | Mutation | No | [2] |
| PDB Sequence |
SSIPGPGYCM
54 GIGPLISHGR64 FLWMGIGSAC74 NYYNRVYGEF84 MRVWISGEET94 LIISKSSSMF 104 HIMKHNHYSS114 RFGSKLGLQC124 IGMHEKGIIF134 NNNPELWKTT144 RPFFMKALSG 154 PGLVRMVTVC164 AESLKTHLDR174 LEEVTNESGY184 VDVLTLLRRV194 MLDTSNTLFL 204 RIPLDESAIV214 VKIQGYFDAW224 QALLIKPDIF234 FKISWLYKKY244 EKSVKDLKDA 254 IEVLIAEKRR264 RISTEEKLEE274 CMDFATELIL284 AEKRGDLTRE294 NVNQCILEML 304 IAAPDTMSVS314 LFFMLFLIAK324 HPNVEEAIIK334 EIQTVIGERD344 IKIDDIQKLK 354 VMENFIYESM364 RYQPVVDLVM374 RKALEDDVID384 GYPVKKGTNI394 ILNIGRMHRL 404 EFFPKPNEFT414 LENFAKNVPY424 RYFQPFGFGP434 RGCAGKYIAM444 VMMKAILVTL 454 LRRFHVKTLQ464 GQCVESIQKI474 HDLSLHPDET484 KNMLEMIFTP494 RN |
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| Ligand Name: 4-ANDROSTENE-3-17-DIONE | Ligand Info | |||||
| Structure Description | Human placental aromatase cytochrome P450 (CYP19A1) refined at 2.75 angstrom | PDB:3S79 | ||||
| Method | X-ray diffraction | Resolution | 2.75 Å | Mutation | No | [2] |
| PDB Sequence |
SSIPGPGYCM
54 GIGPLISHGR64 FLWMGIGSAC74 NYYNRVYGEF84 MRVWISGEET94 LIISKSSSMF 104 HIMKHNHYSS114 RFGSKLGLQC124 IGMHEKGIIF134 NNNPELWKTT144 RPFFMKALSG 154 PGLVRMVTVC164 AESLKTHLDR174 LEEVTNESGY184 VDVLTLLRRV194 MLDTSNTLFL 204 RIPLDESAIV214 VKIQGYFDAW224 QALLIKPDIF234 FKISWLYKKY244 EKSVKDLKDA 254 IEVLIAEKRR264 RISTEEKLEE274 CMDFATELIL284 AEKRGDLTRE294 NVNQCILEML 304 IAAPDTMSVS314 LFFMLFLIAK324 HPNVEEAIIK334 EIQTVIGERD344 IKIDDIQKLK 354 VMENFIYESM364 RYQPVVDLVM374 RKALEDDVID384 GYPVKKGTNI394 ILNIGRMHRL 404 EFFPKPNEFT414 LENFAKNVPY424 RYFQPFGFGP434 RGCAGKYIAM444 VMMKAILVTL 454 LRRFHVKTLQ464 GQCVESIQKI474 HDLSLHPDET484 KNMLEMIFTP494 RN |
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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 .ASD or .ASD2 or .ASD3 or :3ASD;style chemicals stick;color identity;select .A:115 or .A:133 or .A:134 or .A:221 or .A:224 or .A:305 or .A:306 or .A:309 or .A:310 or .A:370 or .A:372 or .A:373 or .A:374 or .A:477 or .A:478; 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: (6alpha,8alpha)-6-(But-2-Yn-1-Yloxy)androsta-1,4-Diene-3,17-Dione | Ligand Info | |||||
| Structure Description | Structure of human placental aromatase complexed with designed inhibitor HDDG029 (compound 4) | PDB:4GL5 | ||||
| Method | X-ray diffraction | Resolution | 3.48 Å | Mutation | No | [2] |
| PDB Sequence |
SSIPGPGYCM
54 GIGPLISHGR64 FLWMGIGSAC74 NYYNRVYGEF84 MRVWISGEET94 LIISKSSSMF 104 HIMKHNHYSS114 RFGSKLGLQC124 IGMHEKGIIF134 NNNPELWKTT144 RPFFMKALSG 154 PGLVRMVTVC164 AESLKTHLDR174 LEEVTNESGY184 VDVLTLLRRV194 MLDTSNTLFL 204 RIPLDESAIV214 VKIQGYFDAW224 QALLIKPDIF234 FKISWLYKKY244 EKSVKDLKDA 254 IEVLIAEKRR264 RISTEEKLEE274 CMDFATELIL284 AEKRGDLTRE294 NVNQCILEML 304 IAAPDTMSVS314 LFFMLFLIAK324 HPNVEEAIIK334 EIQTVIGERD344 IKIDDIQKLK 354 VMENFIYESM364 RYQPVVDLVM374 RKALEDDVID384 GYPVKKGTNI394 ILNIGRMHRL 404 EFFPKPNEFT414 LENFAKNVPY424 RYFQPFGFGP434 RGCAGKYIAM444 VMMKAILVTL 454 LRRFHVKTLQ464 GQCVESIQKI474 HDLSLHPDET484 KNMLEMIFTP494 RN |
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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 .G29 or .G292 or .G293 or :3G29;style chemicals stick;color identity;select .A:115 or .A:133 or .A:134 or .A:221 or .A:224 or .A:305 or .A:306 or .A:309 or .A:310 or .A:313 or .A:369 or .A:370 or .A:372 or .A:373 or .A:374 or .A:477 or .A:478 or .A:480; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: (6alpha,8alpha)-6-(Pent-2-Yn-1-Yloxy)androsta-1,4-Diene-3,17-Dione | Ligand Info | |||||
| Structure Description | Structure of human placental aromatase complexed with designed inhibitor HDDG046 (compound 5) | PDB:4GL7 | ||||
| Method | X-ray diffraction | Resolution | 3.90 Å | Mutation | No | [2] |
| PDB Sequence |
SSIPGPGYCM
54 GIGPLISHGR64 FLWMGIGSAC74 NYYNRVYGEF84 MRVWISGEET94 LIISKSSSMF 104 HIMKHNHYSS114 RFGSKLGLQC124 IGMHEKGIIF134 NNNPELWKTT144 RPFFMKALSG 154 PGLVRMVTVC164 AESLKTHLDR174 LEEVTNESGY184 VDVLTLLRRV194 MLDTSNTLFL 204 RIPLDESAIV214 VKIQGYFDAW224 QALLIKPDIF234 FKISWLYKKY244 EKSVKDLKDA 254 IEVLIAEKRR264 RISTEEKLEE274 CMDFATELIL284 AEKRGDLTRE294 NVNQCILEML 304 IAAPDTMSVS314 LFFMLFLIAK324 HPNVEEAIIK334 EIQTVIGERD344 IKIDDIQKLK 354 VMENFIYESM364 RYQPVVDLVM374 RKALEDDVID384 GYPVKKGTNI394 ILNIGRMHRL 404 EFFPKPNEFT414 LENFAKNVPY424 RYFQPFGFGP434 RGCAGKYIAM444 VMMKAILVTL 454 LRRFHVKTLQ464 GQCVESIQKI474 HDLSLHPDET484 KNMLEMIFTP494 RN |
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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 .0XJ or .0XJ2 or .0XJ3 or :30XJ;style chemicals stick;color identity;select .A:115 or .A:133 or .A:134 or .A:192 or .A:221 or .A:224 or .A:302 or .A:305 or .A:306 or .A:307 or .A:309 or .A:310 or .A:313 or .A:369 or .A:370 or .A:372 or .A:373 or .A:374 or .A:477 or .A:478 or .A:480; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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ARG115
3.387
ILE133
3.743
PHE134
4.086
ARG192
4.682
PHE221
3.828
TRP224
3.507
GLU302
4.969
ILE305
3.873
ALA306
3.090
ALA307
4.999
ASP309
3.216
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Testosterone complex and non-steroidal ligands of human aromatase. J Steroid Biochem Mol Biol. 2018 Jul;181:11-19. | ||||
| REF 2 | Novel aromatase inhibitors by structure-guided design. J Med Chem. 2012 Oct 11;55(19):8464-76. | ||||
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