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 | N-Acetyl-L-Ile-L-Tyr-(R)-1-Amino-2-(4-Hydroxyphenyl)ethylphosphonic Acid | Ligand Info | |||
| Canonical SMILES | CCC(C)C(C(=O)NC(CC1=CC=C(C=C1)O)C(=O)NC(CC2=CC=C(C=C2)O)P(=O)(O)O)NC(=O)C | ||||
| InChI | 1S/C25H34N3O8P/c1-4-15(2)23(26-16(3)29)25(33)27-21(13-17-5-9-19(30)10-6-17)24(32)28-22(37(34,35)36)14-18-7-11-20(31)12-8-18/h5-12,15,21-23,30-31H,4,13-14H2,1-3H3,(H,26,29)(H,27,33)(H,28,32)(H2,34,35,36)/t15-,21-,22+,23-/m0/s1 | ||||
| InChIKey | ZFRNBYWFOLDQKG-FDMHNHSTSA-N | ||||
| PubChem Compound ID | 18608377 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 4BZS Human angiotenisn converting enzyme N-domain in complex with K-26 | ||||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | Yes | [1] |
| PDB Sequence |
LDPGLQPGNF
10 SADEAGAQLF20 AQSYNSSAEQ30 VLFQSVAASW40 AHDTNITAEN50 ARRQEEAALL 60 SQEFAEAWGQ70 KAKELYEPIW80 QNFTDPQLRR90 IIGAVRTLGS100 ANLPLAKRQQ 110 YNALLSNMSR120 IYSTAKVCLP130 NKTATCWSLD140 PDLTNILASS150 RSYAMLLFAW 160 EGWHNAAGIP170 LKPLYEDFTA180 LSNEAYKQDG190 FTDTGAYWRS200 WYNSPTFEDD 210 LEHLYQQLEP220 LYLNLHAFVR230 RALHRRYGDR240 YINLRGPIPA250 HLLGDMWAQS 260 WENIYDMVVP270 FPDKPNLDVT280 STMLQQGWNA290 THMFRVAEEF300 FTSLELSPMP 310 PEFWEGSMLE320 KPADGREVVC330 HASAWDFYNR340 KDFRIKQCTR350 VTMDQLSTVH 360 HEMGHIQYYL370 QYKDLPVSLR380 RGANPGFHEA390 IGDVLALSVS400 TPEHLHKIGL 410 LDRVTNDTES420 DINYLLKMAL430 EKIAFLPFGY440 LVDQWRWGVF450 SGRTPPSRYN 460 FDWWYLRTKY470 QGICPPVTRN480 ETHFDAGAKF490 HVPNVTPYIR500 YFVSFVLQFQ 510 FHEALCKEAG520 YEGPLHQCDI530 YRSTKAGAKL540 RKVLQAGSSR550 PWQEVLKDMV 560 GLDALDAQPL570 LKYFQLVTQW580 LQEQNQQNGE590 VLGWPEYQWH600 PPLPDNYPEG 610 ID
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VAL36
4.443
SER39
4.480
ASP43
4.991
HIS331
3.744
ALA332
3.751
SER333
3.347
ALA334
2.831
TRP335
3.449
ASP336
2.766
TYR338
3.505
HIS361
3.284
GLU362
2.891
HIS365
3.012
|
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| PDB ID: 4BZR Human testis angiotensin converting enzyme in complex with K-26 | ||||||
| Method | X-ray diffraction | Resolution | 1.84 Å | Mutation | No | [1] |
| PDB Sequence |
DEAEASKFVE
49 EYDRTSQVVW59 NEYAEANWNY69 NTNITTETSK79 ILLQKNMQIA89 NHTLKYGTQA 99 RKFDVNQLQN109 TTIKRIIKKV119 QDLERAALPA129 QELEEYNKIL139 LDMETTYSVA 149 TVCHPNGSCL159 QLEPDLTNVM169 ATSRKYEDLL179 WAWEGWRDKA189 GRAILQFYPK 199 YVELINQAAR209 LNGYVDAGDS219 WRSMYETPSL229 EQDLERLFQE239 LQPLYLNLHA 249 YVRRALHRHY259 GAQHINLEGP269 IPAHLLGNMW279 AQTWSNIYDL289 VVPFPSAPSM 299 DTTEAMLKQG309 WTPRRMFKEA319 DDFFTSLGLL329 PVPPEFWNKS339 MLEKPTDGRE 349 VVCHASAWDF359 YNGKDFRIKQ369 CTTVNLEDLV379 VAHHEMGHIQ389 YFMQYKDLPV 399 ALREGANPGF409 HEAIGDVLAL419 SVSTPKHLHS429 LNLLSSDEHD443 INFLMKMALD 453 KIAFIPFSYL463 VDQWRWRVFD473 GSITKENYNQ483 EWWSLRLKYQ493 GLCPPVPRTQ 503 GDFDPGAKFH513 IPSSVPYIRY523 FVSFIIQFQF533 HEALCQAAGH543 TGPLHKCDIY 553 QSKEAGQRLA563 TAMKLGFSRP573 WPEAMQLITG583 QPNMSASAML593 SYFKPLLDWL 603 RTENELHGEK613 LGWPQYNWTP623 N
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ASN66
3.188
HIS353
3.359
ALA354
3.311
SER355
3.177
ALA356
2.879
TRP357
3.406
ASP358
2.762
TYR360
3.124
HIS383
3.194
GLU384
2.463
HIS387
3.274
PHE391
3.623
|
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Interkingdom pharmacology of Angiotensin-I converting enzyme inhibitor phosphonates produced by actinomycetes. ACS Med Chem Lett. 2014 Feb 4;5(4):346-51. | ||||
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