Target Binding Site Detail
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T94444 | Target Info | |||
| Target Name | Aldehyde oxidase (AOX1) | ||||
| Synonyms | AOX1 | ||||
| Target Type | Successful Target | ||||
| Gene Name | AOX1 | ||||
| Biochemical Class | Aldehyde/oxo donor oxidoreductase | ||||
| UniProt ID | |||||
| Ligand General Information | Top | ||||
|---|---|---|---|---|---|
| Ligand Name | Raloxifene | Ligand Info | |||
| Canonical SMILES | C1CCN(CC1)CCOC2=CC=C(C=C2)C(=O)C3=C(SC4=C3C=CC(=C4)O)C5=CC=C(C=C5)O | ||||
| InChI | 1S/C28H27NO4S/c30-21-8-4-20(5-9-21)28-26(24-13-10-22(31)18-25(24)34-28)27(32)19-6-11-23(12-7-19)33-17-16-29-14-2-1-3-15-29/h4-13,18,30-31H,1-3,14-17H2 | ||||
| InChIKey | GZUITABIAKMVPG-UHFFFAOYSA-N | ||||
| PubChem Compound ID | 5035 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 7OPN Human Aldehyde Oxidase SNP R1231H in complex with Raloxifene | ||||||
| Method | X-ray diffraction | Resolution | 2.60 Å | Mutation | Yes | [1] |
| PDB Sequence |
ASELLFYVNG
13 RKVIEKNVDP23 ETMLLPYLRK33 KLRLTGTKYG43 CGGGGCGACT53 VMISRYNPIT 63 KRIRHHPANA73 CLIPICSLYG83 AAVTTVEGIG93 STHTRIHPVQ103 ERIAKCHGTQ 113 CGFCTPGMVM123 SIYTLLRNHP133 EPTLDQLTDA143 LGGNLCRCTG153 YRPIIDACKT 163 FCKPKLFAEE205 EFLPLDPTQE215 LIFPPELMIM225 AEKQSQRTRV235 FGSERMMWFS 245 PVTLKELLEF255 KFKYPQAPVI265 MGNTSVGPEV275 KFKGVFHPVI285 ISPDRIEELS 295 VVNHAYNGLT305 LGAGLSLAQV315 KDILADVVQK325 LPEEKTQMYH335 ALLKHLGTLA 345 GSQIRNMASL355 GGHIISRHPD365 SDLNPILAVG375 NCTLNLLSKE385 GKRQIPLNEQ 395 FLSKCPNADL405 KPQEILVSVN415 IPYSRKWEFV425 SAFRQAQRQE435 NALAIVNSGM 445 RVFFGEGDGI455 IRELCISYGG465 VGPATICAKN475 SCQKLIGRHW485 NEQMLDIACR 495 LILNEVSLLG505 SAPGGKVEFK515 RTLIISFLFK525 FYLEVSQILK535 KMDPVHYPSL 545 ADKYESALED555 LHSKHHCSTL565 KYQNQHPEDP579 IGHPIMHLSG589 VKHATGEAIY 599 CDDMPLVDQE609 LFLTFVTSSR619 AHAKIVSIDL629 SEALSMPGVV639 DIMTAEHLSD 649 VNSFCFFTEA659 EKFLATDKVF669 CVGQLVCAVL679 ADSEVQAKRA689 AKRVKIVYQD 699 LEPLILTIEE709 SIQHNSSFKP719 ERKLEYGNVD729 EAFKVVDQIL739 EGEIHMGGQE 749 HFYMETQSML759 VVPKGEDQEM769 DVYVSTQFPK779 YIQDIVASTL789 KLPANKVMCH 799 VRRVGGAFGG809 KVLKTGIIAA819 VTAFAANKHG829 RAVRCVLERG839 EDMLITGGRH 849 PYLGKYKAGF859 MNDGRILALD869 MEHYSNAGAS879 LDESLFVIEM889 GLLKMDNAYK 899 FPNLRCRGWA909 CRTNLPSNTA919 FRGFGFPQAA929 LITESCITEV939 AAKCGLSPEK 949 VRIINMYKEI959 DQTPYKQEIN969 AKNLIQCWRE979 CMAMSSYSLR989 KVAVEKFNAE 999 NYWKKKGLAM1009 VPLKFPVGLG1019 SRAAGQAAAL1029 VHIYLDGSVL1039 VTHGGIEMGQ 1049 GVHTKMIQVV1059 SRELRMPMSN1069 VHLRGTSTET1079 VPNANISGGS1089 VVADLNGLAV 1099 KDACQTLLKR1109 LEPIISKNPK1119 GTWKDWAQTA1129 FDESINLSAV1139 GYFRGYESDM 1149 NWEKGEGQPF1159 EYFVYGAACS1169 EVEIDCLTGD1179 HKNIRTDIVM1189 DVGCSINPAI 1199 DIGQIEGAFI1209 QGMGLYTIEE1219 LNYSPQGILH1229 THGPDQYKIP1239 AICDMPTELH 1249 IALLPPSQNS1259 NTLYSSKGLG1269 ESGVFLGCSV1279 FFAIHDAVSA1289 ARQERGLHLT 1301 LNSPLTPEKI1311 RMACEDKFTK1321 MIPRDEPGSY1331 VPWNV
|
|||||
|
|
GLY450
4.842
GLU451
3.416
GLY452
3.076
ASP453
3.330
GLY454
3.255
HIS484
3.408
TRP485
4.241
ASN486
2.885
ASP538
3.751
HIS541
3.336
TYR542
3.143
PHE653
3.688
CYS654
4.557
|
|||||
| PDB ID: 7ORC Human Aldehyde Oxidase in complex with Raloxifene | ||||||
| Method | X-ray diffraction | Resolution | 2.70 Å | Mutation | No | [1] |
| PDB Sequence |
ASELLFYVNG
13 RKVIEKNVDP23 ETMLLPYLRK33 KLRLTGTKYG43 CGGGGCGACT53 VMISRYNPIT 63 KRIRHHPANA73 CLIPICSLYG83 AAVTTVEGIG93 STHTRIHPVQ103 ERIAKCHGTQ 113 CGFCTPGMVM123 SIYTLLRNHP133 EPTLDQLTDA143 LGGNLCRCTG153 YRPIIDACKT 163 FCKLFAEEEF207 LPLDPTQELI217 FPPELMIMAE227 KQSQRTRVFG237 SERMMWFSPV 247 TLKELLEFKF257 KYPQAPVIMG267 NTSVGPEVKF277 KGVFHPVIIS287 PDRIEELSVV 297 NHAYNGLTLG307 AGLSLAQVKD317 ILADVVQKLP327 EEKTQMYHAL337 LKHLGTLAGS 347 QIRNMASLGG357 HIISRHPDSD367 LNPILAVGNC377 TLNLLSKEGK387 RQIPLNEQFL 397 SKCPNADLKP407 QEILVSVNIP417 YSRKWEFVSA427 FRQAQRQENA437 LAIVNSGMRV 447 FFGEGDGIIR457 ELCISYGGVG467 PATICAKNSC477 QKLIGRHWNE487 QMLDIACRLI 497 LNEVSLLGSA507 PGGKVEFKRT517 LIISFLFKFY527 LEVSQILKKM537 DPVHYPSLAD 547 KYESALEDLH557 SKHHCSTLKY567 QNPKQHPEDP579 IGHPIMHLSG589 VKHATGEAIY 599 CDDMPLVDQE609 LFLTFVTSSR619 AHAKIVSIDL629 SEALSMPGVV639 DIMTAEHLSD 649 VNSFCFFTEA659 EKFLATDKVF669 CVGQLVCAVL679 ADSEVQAKRA689 AKRVKIVYQD 699 LEPLILTIEE709 SIQHNSSFKP719 ERKLEYGNVD729 EAFKVVDQIL739 EGEIHMGGQE 749 HFYMETQSML759 VVPKGEDQEM769 DVYVSTQFPK779 YIQDIVASTL789 KLPANKVMCH 799 VRRVGGAFGG809 KVLKTGIIAA819 VTAFAANKHG829 RAVRCVLERG839 EDMLITGGRH 849 PYLGKYKAGF859 MNDGRILALD869 MEHYSNAGAS879 LDESLFVIEM889 GLLKMDNAYK 899 FPNLRCRGWA909 CRTNLPSNTA919 FRGFGFPQAA929 LITESCITEV939 AAKCGLSPEK 949 VRIINMYKEI959 DQTPYKQEIN969 AKNLIQCWRE979 CMAMSSYSLR989 KVAVEKFNAE 999 NYWKKKGLAM1009 VPLKFPVGLG1019 SRAAGQAAAL1029 VHIYLDGSVL1039 VTHGGIEMGQ 1049 GVHTKMIQVV1059 SRELRMPMSN1069 VHLRGTSTET1079 VPNANISGGS1089 VVADLNGLAV 1099 KDACQTLLKR1109 LEPIISKNPK1119 GTWKDWAQTA1129 FDESINLSAV1139 GYFRGYESDM 1149 NWEKGEGQPF1159 EYFVYGAACS1169 EVEIDCLTGD1179 HKNIRTDIVM1189 DVGCSINPAI 1199 DIGQIEGAFI1209 QGMGLYTIEE1219 LNYSPQGILH1229 TRGPDQYKIP1239 AICDMPTELH 1249 IALLPPSQNS1259 NTLYSSKGLG1269 ESGVFLGCSV1279 FFAIHDAVSA1289 ARQERGLHLT 1301 LNSPLTPEKI1311 RMACEDKFTK1321 MIPRDEPGSY1331 VPWNV
|
|||||
|
|
GLU451
3.406
GLY452
3.415
ASP453
3.245
GLY454
3.271
HIS484
3.208
TRP485
4.296
ASN486
2.795
ASP538
3.953
HIS541
3.382
TYR542
3.320
PHE653
3.626
CYS654
3.309
|
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Interrogating the Inhibition Mechanisms of Human Aldehyde Oxidase by X-ray Crystallography and NMR Spectroscopy: The Raloxifene Case. J Med Chem. 2021 Sep 9;64(17):13025-13037. | ||||
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