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 | (2~{S},5~{R})-5-(4-methylphenyl)-1-[2-[[(2~{S})-1-oxidanyl-1-oxidanylidene-4-phenyl-butan-2-yl]amino]ethanoyl]pyrrolidine-2-carboxylic acid | Ligand Info | |||
| Canonical SMILES | CC1=CC=C(C=C1)C2CCC(N2C(=O)CNC(CCC3=CC=CC=C3)C(=O)O)C(=O)O | ||||
| InChI | 1S/C24H28N2O5/c1-16-7-10-18(11-8-16)20-13-14-21(24(30)31)26(20)22(27)15-25-19(23(28)29)12-9-17-5-3-2-4-6-17/h2-8,10-11,19-21,25H,9,12-15H2,1H3,(H,28,29)(H,30,31)/t19-,20+,21-/m0/s1 | ||||
| InChIKey | WVLQTFUZRYRSBE-HBMCJLEFSA-N | ||||
| PubChem Compound ID | 162624757 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 7Q26 Crystal structure of Angiotensin-1 converting enzyme N-domain in complex with dual ACE/NEP inhibitor AD013 | ||||||
| Method | X-ray diffraction | Resolution | 1.70 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 NYPEGI |
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|
ASP43
4.995
GLN259
2.142
VAL329
4.974
HIS331
1.802
ALA332
2.203
SER333
2.541
ALA334
4.343
TRP335
4.774
ASP354
2.914
GLN355
4.531
SER357
2.758
THR358
2.359
HIS361
2.601
GLU362
2.565
HIS365
3.081
|
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| PDB ID: 7Q29 Crystal structure of Angiotensin-1 converting enzyme C-domain in complex with dual ACE/NEP inhibitor AD013 | ||||||
| Method | X-ray diffraction | Resolution | 1.60 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 LNLLSSEGGS439 DEHDINFLMK 449 MALDKIAFIP459 FSYLVDQWRW469 RVFDGSITKE479 NYNQEWWSLR489 LKYQGLCPPV 499 PRTQGDFDPG509 AKFHIPSSVP519 YIRYFVSFII529 QFQFHEALCQ539 AAGHTGPLHK 549 CDIYQSKEAG559 QRLATAMKLG569 FSRPWPEAMQ579 LITGQPQMSA589 SAMLSYFKPL 599 LDWLRTENEL609 HGEKLGWP
|
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|
|
ASN66
4.935
GLN281
2.429
THR282
4.883
HIS353
1.907
ALA354
2.146
SER355
2.695
ALA356
4.246
TRP357
4.944
GLU376
2.830
ASP377
4.625
VAL379
2.529
VAL380
2.250
HIS383
2.920
GLU384
2.620
|
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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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