Target Binding Site Detail
| 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 | |||||
| Ligand General Information | Top | ||||
|---|---|---|---|---|---|
| Ligand Name | 4-ANDROSTENE-3-17-DIONE | Ligand Info | |||
| Canonical SMILES | CC12CCC(=O)C=C1CCC3C2CCC4(C3CCC4=O)C | ||||
| InChI | 1S/C19H26O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-16H,3-10H2,1-2H3/t14-,15-,16-,18-,19-/m0/s1 | ||||
| InChIKey | AEMFNILZOJDQLW-QAGGRKNESA-N | ||||
| PubChem Compound ID | 6128 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 3S79 Human placental aromatase cytochrome P450 (CYP19A1) refined at 2.75 angstrom | ||||||
| Method | X-ray diffraction | Resolution | 2.75 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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| PDB ID: 5JKV HUMAN PLACENTAL AROMATASE CYTOCHROME P450 (CYP19A1) AT 2.75 ANGSTROM WITH BOUND POLYETHYLENE GLYCOL | ||||||
| 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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| PDB ID: 3EQM Crystal structure of human placental aromatase cytochrome P450 in complex with androstenedione | ||||||
| Method | X-ray diffraction | Resolution | 2.90 Å | Mutation | No | [3] |
| 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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| PDB ID: 5JL6 HUMAN PLACENTAL AROMATASE CYTOCHROME P450 (CYP19A1): ANDROSTENEDIONE COMPLEX #2 | ||||||
| Method | X-ray diffraction | Resolution | 3.00 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 #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| PDB ID: 5JL7 HUMAN PLACENTAL AROMATASE CYTOCHROME P450 (CYP19A1): ANDROSTENEDIONE COMPLEX #3 | ||||||
| Method | X-ray diffraction | Resolution | 3.10 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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| PDB ID: 5JL9 HUMAN PLACENTAL AROMATASE CYTOCHROME P450 (CYP19A1): ANDROSTENEDIONE COMPLEX #4 | ||||||
| Method | X-ray diffraction | Resolution | 3.10 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 #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| PDB ID: 4KQ8 Structure of Recombinant Human Cytochrome P450 Aromatase | ||||||
| Method | X-ray diffraction | Resolution | 3.29 Å | Mutation | No | [4] |
| 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:302 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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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Novel aromatase inhibitors by structure-guided design. J Med Chem. 2012 Oct 11;55(19):8464-76. | ||||
| REF 2 | Testosterone complex and non-steroidal ligands of human aromatase. J Steroid Biochem Mol Biol. 2018 Jul;181:11-19. | ||||
| REF 3 | Structural basis for androgen specificity and oestrogen synthesis in human aromatase. Nature. 2009 Jan 8;457(7226):219-23. | ||||
| REF 4 | Structural basis for the functional roles of critical residues in human cytochrome p450 aromatase. Biochemistry. 2013 Aug 27;52(34):5821-9. | ||||
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