Target Binding Site Detail
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T82577 | Target Info | |||
| Target Name | Angiotensin-converting enzyme (ACE) | ||||
| Synonyms | Kininase II; Dipeptidyl carboxypeptidase I; DCP1; DCP; CD143 antigen; CD143; ACE | ||||
| Target Type | Successful Target | ||||
| Gene Name | SLC33A1 | ||||
| Biochemical Class | Glycosylase | ||||
| UniProt ID | |||||
| Ligand General Information | Top | ||||
|---|---|---|---|---|---|
| Ligand Name | 3,6,9,12,15,18-Hexaoxaicosane-1,20-diol | Ligand Info | |||
| Canonical SMILES | C(COCCOCCOCCOCCOCCOCCO)O | ||||
| InChI | 1S/C14H30O8/c15-1-3-17-5-7-19-9-11-21-13-14-22-12-10-20-8-6-18-4-2-16/h15-16H,1-14H2 | ||||
| InChIKey | XPJRQAIZZQMSCM-UHFFFAOYSA-N | ||||
| PubChem Compound ID | 79718 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 7Q25 Crystal structure of Angiotensin-1 converting enzyme N-domain in complex with dual ACE/NEP inhibitor AD012 | ||||||
| Method | X-ray diffraction | Resolution | 1.60 Å | Mutation | Yes | [1] |
| PDB Sequence |
LDPGLQPGQF
10 SADEAGAQLF20 AQSYQSSAEQ30 VLFQSVAASW40 AHDTNITAEN50 ARRQEEAALL 60 SQEFAEAWGQ70 KAKELYEPIW80 QQFTDPQLRR90 IIGAVRTLGS100 ANLPLAKRQQ 110 YNALLSQMSR120 IYSTAKVCLP130 KTATCWSLDP141 DLTNILASSR151 SYAMLLFAWE 161 GWHNAAGIPL171 KPLYEDFTAL181 SNEAYKQDGF191 TDTGAYWRSW201 YNSPTFEDDL 211 EHLYQQLEPL221 YLNLHAFVRR231 ALHRRYGDRY241 INLRGPIPAH251 LLGDMWAQSW 261 ENIYDMVVPF271 PDKPNLDVTS281 TMLQQGWQAT291 HMFRVAEEFF301 TSLELSPMPP 311 EFWEGSMLEK321 PADGREVVCH331 ASAWDFYNRK341 DFRIKQCTRV351 TMDQLSTVHH 361 EMGHIQYYLQ371 YKDLPVSLRR381 GANPGFHEAI391 GDVLALSVST401 PEHLHKIGLL 411 DRVTNDTESD421 INYLLKMALE431 KIAFLPFGYL441 VDQWRWGVFS451 GRTPPSRYNF 461 DWWYLRTKYQ471 GICPPVTRNE481 THFDAGAKFH491 VPNVTPYIRY501 FVSFVLQFQF 511 HEALCKEAGY521 EGPLHQCDIY531 RSTKAGAKLR541 KVLRAGSSRP551 WQEVLKDMVG 561 LDALDAQPLL571 KYFQLVTQWL581 QEQNQQNGEV591 LGWPEYQWHP601 PLPDNYPEGI 611 D
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| PDB ID: 7Q24 Crystal structure of Angiotensin-1 converting enzyme N-domain in complex with dual ACE/NEP inhibitor AD011 | ||||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | Yes | [1] |
| PDB Sequence |
LDPGLQPGQF
10 SADEAGAQLF20 AQSYQSSAEQ30 VLFQSVAASW40 AHDTNITAEN50 ARRQEEAALL 60 SQEFAEAWGQ70 KAKELYEPIW80 QQFTDPQLRR90 IIGAVRTLGS100 ANLPLAKRQQ 110 YNALLSQMSR120 IYSTAKVCLT133 ATCWSLDPDL143 TNILASSRSY153 AMLLFAWEGW 163 HNAAGIPLKP173 LYEDFTALSN183 EAYKQDGFTD193 TGAYWRSWYN203 SPTFEDDLEH 213 LYQQLEPLYL223 NLHAFVRRAL233 HRRYGDRYIN243 LRGPIPAHLL253 GDMWAQSWEN 263 IYDMVVPFPD273 KPNLDVTSTM283 LQQGWQATHM293 FRVAEEFFTS303 LELSPMPPEF 313 WEGSMLEKPA323 DGREVVCHAS333 AWDFYNRKDF343 RIKQCTRVTM353 DQLSTVHHEM 363 GHIQYYLQYK373 DLPVSLRRGA383 NPGFHEAIGD393 VLALSVSTPE403 HLHKIGLLDR 413 VTNDTESDIN423 YLLKMALEKI433 AFLPFGYLVD443 QWRWGVFSGR453 TPPSRYNFDW 463 WYLRTKYQGI473 CPPVTRNETH483 FDAGAKFHVP493 NVTPYIRYFV503 SFVLQFQFHE 513 ALCKEAGYEG523 PLHQCDIYRS533 TKAGAKLRKV543 LRAGSSRPWQ553 EVLKDMVGLD 563 ALDAQPLLKY573 FQLVTQWLQE583 QNQQNGEVLG593 WPEYQWHPPL603 PDNYPE |
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Probing the Requirements for Dual Angiotensin-Converting Enzyme C-Domain Selective/Neprilysin Inhibition. J Med Chem. 2022 Feb 24;65(4):3371-3387. | ||||
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