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 | Sampatrilat-Asp | Ligand Info | |||
| Canonical SMILES | CC(=O)NC(CC(=O)O)C(=O)NCC(CC1(CCCC1)C(=O)NC(CC2=CC=C(C=C2)O)C(=O)O)C(=O)O | ||||
| InChI | 1S/C25H33N3O10/c1-14(29)27-18(11-20(31)32)21(33)26-13-16(22(34)35)12-25(8-2-3-9-25)24(38)28-19(23(36)37)10-15-4-6-17(30)7-5-15/h4-7,16,18-19,30H,2-3,8-13H2,1H3,(H,26,33)(H,27,29)(H,28,38)(H,31,32)(H,34,35)(H,36,37)/t16-,18-,19-/m0/s1 | ||||
| InChIKey | ZQIWHIVXBQEYTN-WDSOQIARSA-N | ||||
| PubChem Compound ID | 132451821 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 6F9R Crystal structure of human Angiotensin-1 converting enzyme N-domain in complex with Sampatrilat-Asp. | ||||||
| Method | X-ray diffraction | Resolution | 1.85 Å | Mutation | No | [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 PDNYPEG |
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GLN259
2.312
SER260
4.890
HIS331
1.817
ALA332
2.458
SER333
2.270
ALA334
2.123
TRP335
3.064
ASP336
4.600
SER357
4.775
THR358
1.987
HIS361
2.651
GLU362
2.488
HIS365
2.946
TYR369
1.782
HIS388
4.143
|
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| PDB ID: 6F9U Crystal structure of human testis Angiotensin-1 converting enzyme in complex with Sampatrilat-Asp. | ||||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | No | [1] |
| PDB Sequence |
DEAEASKFVE
49 EYDRTSQVVW59 NEYAGANWNY69 NTNITTETSK79 ILLQKNMQIA89 QHTLKYGTQA 99 RKFDVNQLQN109 TTIKRIIKKV119 QDLERAALPA129 QELEEYNKIL139 LDMETTYSVA 149 TVCHPQGSCL159 QLEPDLTNVM169 ATSRKYEDLL179 WAWEGWRDKA189 GRAILQFYPK 199 YVELINQAAR209 LNGYVDAGDS219 WRSMYETPSL229 EQDLERLFQE239 LQPLYLNLHA 249 YVRRALHRHY259 GAQHINLEGP269 IPAHLLGNMW279 AQTWSNIYDL289 VVPFPSAPSM 299 DTTEAMLKQG309 WTPRRMFKEA319 DDFFTSLGLL329 PVPPEFWQKS339 MLEKPTDGRE 349 VVCHASAWDF359 YNGKDFRIKQ369 CTTVNLEDLV379 VAHHEMGHIQ389 YFMQYKDLPV 399 ALREGANPGF409 HEAIGDVLAL419 SVSTPKHLHS429 LNLLSSEGGS439 DEHDINFLMK 449 MALDKIAFIP459 FSYLVDQWRW469 RVFDGSITKE479 NYNQEWWSLR489 LKYQGLCPPV 499 PRTQGDFDPG509 AKFHIPSSVP519 YIRYFVSFII529 QFQFHEALCQ539 AAGHTGPLHK 549 CDIYQSKEAG559 QRLATAMKLG569 FSRPWPEAMQ579 LITGQPQMSA589 SAMLSYFKPL 599 LDWLRTENEL609 HGEKLGWPQY619 NWTPNS
|
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GLN281
2.245
THR282
3.371
HIS353
1.927
ALA354
2.316
SER355
2.189
ALA356
2.013
TRP357
3.658
ASP358
3.993
VAL379
4.180
VAL380
2.372
HIS383
2.841
GLU384
2.568
HIS387
2.575
PHE391
3.235
|
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Crystal structures of sampatrilat and sampatrilat-Asp in complex with human ACE - a molecular basis for domain selectivity. FEBS J. 2018 Apr;285(8):1477-1490. | ||||
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