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 | Ligand Info | |||
| Canonical SMILES | CS(=O)(=O)NC(CCCCN)C(=O)NCC(CC1(CCCC1)C(=O)NC(CC2=CC=C(C=C2)O)C(=O)O)C(=O)O | ||||
| InChI | 1S/C26H40N4O9S/c1-40(38,39)30-20(6-2-5-13-27)22(32)28-16-18(23(33)34)15-26(11-3-4-12-26)25(37)29-21(24(35)36)14-17-7-9-19(31)10-8-17/h7-10,18,20-21,30-31H,2-6,11-16,27H2,1H3,(H,28,32)(H,29,37)(H,33,34)(H,35,36)/t18-,20-,21-/m0/s1 | ||||
| InChIKey | LPUDGHQMOAHMMF-JBACZVJFSA-N | ||||
| PubChem Compound ID | 6324648 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 6F9V Crystal structure of human Angiotensin-1 converting enzyme N-domain in complex with Sampatrilat. | ||||||
| Method | X-ray diffraction | Resolution | 1.69 Å | Mutation | No | [1] |
| PDB Sequence |
LDPGLQPGQF
10 SADEAGAQLF20 AQSYQSSAEQ30 VLFQSVAASW40 AHDTNITAEN50 ARRQEEAALL 60 SQEFAEAWGQ70 KAKELYEPIW80 QQFTDPQLRR90 IIGAVRTLGS100 ANLPLAKRQQ 110 YNALLSQMSR120 IYSTAKVCLA134 TCWSLDPDLT144 NILASSRSYA154 MLLFAWEGWH 164 NAAGIPLKPL174 YEDFTALSNE184 AYKQDGFTDT194 GAYWRSWYNS204 PTFEDDLEHL 214 YQQLEPLYLN224 LHAFVRRALH234 RRYGDRYINL244 RGPIPAHLLG254 DMWAQSWENI 264 YDMVVPFPDK274 PNLDVTSTML284 QQGWQATHMF294 RVAEEFFTSL304 ELSPMPPEFW 314 EGSMLEKPAD324 GREVVCHASA334 WDFYNRKDFR344 IKQCTRVTMD354 QLSTVHHEMG 364 HIQYYLQYKD374 LPVSLRRGAN384 PGFHEAIGDV394 LALSVSTPEH404 LHKIGLLDRV 414 TNDTESDINY424 LLKMALEKIA434 FLPFGYLVDQ444 WRWGVFSGRT454 PPSRYNFDWW 464 YLRTKYQGIC474 PPVTRNETHF484 DAGAKFHVPN494 VTPYIRYFVS504 FVLQFQFHEA 514 LCKEAGYEGP524 LHQCDIYRST534 KAGAKLRKVL544 RAGSSRPWQE554 VLKDMVGLDA 564 LDAQPLLKYF574 QLVTQWLQEQ584 NQQNGEVLGW594 PEYQWHPPLP604 DNYPE |
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|
GLN259
2.249
SER260
4.654
HIS331
1.996
ALA332
2.384
SER333
2.320
ALA334
1.999
TRP335
3.527
ASP336
4.494
SER357
4.324
THR358
2.381
HIS361
2.646
GLU362
2.408
HIS365
2.797
TYR369
2.604
TYR372
4.961
ARG381
2.646
GLY382
4.147
|
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| PDB ID: 6F9T Crystal structure of human testis Angiotensin-1 converting enzyme in complex with Sampatrilat. | ||||||
| Method | X-ray diffraction | Resolution | 1.60 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 LKYQGLPPVP 500 RTQGDFDPGA510 KFHIPSSVPY520 IRYFVSFIIQ530 FQFHEALCQA540 AGHTGPLHKC 550 DIYQSKEAGQ560 RLATAMKLGF570 SRPWPEAMQL580 ITGQPQMSAS590 AMLSYFKPLL 600 DWLRTENELH610 GEKLGWPQYN620 WTPNS
|
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|
|
GLN281
2.387
THR282
3.351
HIS353
4.142
ALA354
2.437
SER355
2.341
ALA356
2.016
TRP357
3.574
ASP358
4.490
VAL379
4.881
VAL380
2.657
HIS383
2.992
GLU384
2.614
HIS387
2.808
PHE391
2.676
TYR394
4.537
GLU403
2.822
GLY404
4.750
|
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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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