Target Binding Site Detail
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T98311 | Target Info | |||
| Target Name | HUMAN angiotensin-converting enzyme (ACE) | ||||
| Synonyms | Kininase II; Dipeptidyl carboxypeptidase I; DCP1; DCP; CD143 antigen; CD143; ACE | ||||
| Gene Name | SLC33A1 | ||||
| Biochemical Class | Glycosylase | ||||
| UniProt ID | |||||
| Ligand General Information | Top | ||||
|---|---|---|---|---|---|
| Ligand Name | Fosinoprilat | Ligand Info | |||
| Canonical SMILES | C1CCC(CC1)C2CC(N(C2)C(=O)CP(=O)(CCCCC3=CC=CC=C3)O)C(=O)O | ||||
| InChI | 1S/C23H34NO5P/c25-22(17-30(28,29)14-8-7-11-18-9-3-1-4-10-18)24-16-20(15-21(24)23(26)27)19-12-5-2-6-13-19/h1,3-4,9-10,19-21H,2,5-8,11-17H2,(H,26,27)(H,28,29)/t20-,21+/m1/s1 | ||||
| InChIKey | WOIWWYDXDVSWAZ-RTWAWAEBSA-N | ||||
| PubChem Compound ID | 62956 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 7Z6Z Crystal structure of Angiotensin-1 converting enzyme N-domain in complex with fosinoprilat | ||||||
| Method | X-ray diffraction | Resolution | 1.75 Å | Mutation | Yes | [1] |
| PDB Sequence |
LDPGLQPGQF
10 SADEAGAQLF20 AQSYQSSAEQ30 VLFQSVAASW40 AHDTNITAEN50 ARRQEEAALL 60 SQEFAEAWGQ70 KAKELYEPIW80 QQFTDPQLRR90 IIGAVRTLGS100 ANLPLAKRQQ 110 YNALLSQMSR120 IYSTAKVCLT135 CWSLDPDLTN145 ILASSRSYAM155 LLFAWEGWHN 165 AAGIPLKPLY175 EDFTALSNEA185 YKQDGFTDTG195 AYWRSWYNSP205 TFEDDLEHLY 215 QQLEPLYLNL225 HAFVRRALHR235 RYGDRYINLR245 GPIPAHLLGD255 MWAQSWENIY 265 DMVVPFPDKP275 NLDVTSTMLQ285 QGWQATHMFR295 VAEEFFTSLE305 LSPMPPEFWE 315 GSMLEKPADG325 REVVCHASAW335 DFYNRKDFRI345 KQCTRVTMDQ355 LSTVHHEMGH 365 IQYYLQYKDL375 PVSLRRGANP385 GFHEAIGDVL395 ALSVSTPEHL405 HKIGLLDRVT 415 NDTESDINYL425 LKMALEKIAF435 LPFGYLVDQW445 RWGVFSGRTP455 PSRYNFDWWY 465 LRTKYQGICP475 PVTRNETHFD485 AGAKFHVPNV495 TPYIRYFVSF505 VLQFQFHEAL 515 CKEAGYEGPL525 HQCDIYRSTK535 AGAKLRKVLR545 AGSSRPWQEV555 LKDMVGLDAL 565 DAQPLLKYFQ575 LVTQWLQEQN585 QQNGEVLGWP595 EYQWHPPLPD605 NYPE |
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|
ASP43
4.024
GLN259
2.268
SER260
4.881
HIS331
1.958
ALA332
2.564
SER333
2.770
ALA334
2.615
TRP335
2.686
ASP336
4.753
LYS346
4.293
ASP354
4.790
SER357
3.044
THR358
2.433
HIS361
2.173
GLU362
2.631
HIS365
3.171
TYR369
3.523
|
|||||
| PDB ID: 7Z70 Crystal structure of Angiotensin-1 converting enzyme C-domain in complex with fosinoprilat | ||||||
| Method | X-ray diffraction | Resolution | 1.85 Å | Mutation | Yes | [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 LNLLSSSDEH442 DINFLMKMAL 452 DKIAFIPFSY462 LVDQWRWRVF472 DGSITKENYN482 QEWWSLRLKY492 QGLPPVPRTQ 503 GDFDPGAKFH513 IPSSVPYIRY523 FVSFIIQFQF533 HEALCQAAGH543 TGPLHKCDIY 553 QSKEAGQRLA563 TAMKLGFSRP573 WPEAMQLITG583 QPQMSASAML593 SYFKPLLDWL 603 RTENELHGEK613 LGWP
|
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|
|
ASN66
4.594
ASN70
4.511
GLN281
2.462
THR282
3.213
HIS353
1.796
ALA354
2.412
SER355
2.681
ALA356
2.655
TRP357
2.735
ASP358
4.663
LYS368
4.335
GLU376
4.964
VAL379
2.579
VAL380
2.521
HIS383
2.630
GLU384
2.553
HIS387
3.256
|
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Structural basis for the inhibition of human angiotensin-1 converting enzyme by fosinoprilat. FEBS J. 2022 Nov;289(21):6659-6671. | ||||
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