Target Binding Site Detail

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Target General Information
Ligand General Information
Drug Binding Sites of Target
References
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
ACE_HUMAN
Ligand General Information  Top
Ligand Name [(2s)-2-({3-[hydroxyl(2-Phenyl-(1r)-1-{[(Benzyloxy)[(2s)-2-({3-[hydroxyl(2-Phenyl-(1r)-1-Carbonyl]-Amino}ethyl)phosphinyl]-2-[(3-Phenylisoxazol-5-Yl)methyl]-1-Oxo-Propyl}amino)-3-(4-Hydroxy-Phenyl) Ligand Info
Canonical SMILES C1=CC=C(C=C1)CC(NC(=O)OCC2=CC=CC=C2)P(=O)(CC(CC3=CC(=NO3)C4=CC=CC=C4)C(=O)NC(CC5=CC=C(C=C5)O)C(=O)O)O
InChI 1S/C38H38N3O9P/c42-31-18-16-27(17-19-31)20-34(37(44)45)39-36(43)30(22-32-23-33(41-50-32)29-14-8-3-9-15-29)25-51(47,48)35(21-26-10-4-1-5-11-26)40-38(46)49-24-28-12-6-2-7-13-28/h1-19,23,30,34-35,42H,20-22,24-25H2,(H,39,43)(H,40,46)(H,44,45)(H,47,48)/t30-,34-,35+/m0/s1
InChIKey ZPFSKFCSVXPMBD-PFESQZPFSA-N
PubChem Compound ID 11556698
Drug Binding Sites of Target  Top
PDB ID: 2XYD      human Angiotenisn converting enzyme N-domain in complex with Phosphinic tripeptide
Method X-ray diffraction Resolution 2.15 Å Mutation Yes [1]
PDB Sequence
LDPGLQPGQF
10
SADEAGAQLF
20
AQSYQSSAEQ
30
VLFQSVAASW
40
AHDTNITAEN
50

ARRQEEAALL
60
SQEFAEAWGQ
70
KAKELYEPIW
80
QQFTDPQLRR
90
IIGAVRTLGS
100

ANLPLAKRQQ
110
YNALLSQMSR
120
IYSTAKVCLT
133
ATCWSLDPDL
143
TNILASSRSY
153

AMLLFAWEGW
163
HNAAGIPLKP
173
LYEDFTALSN
183
EAYKQDGFTD
193
TGAYWRSWYN
203

SPTFEDDLEH
213
LYQQLEPLYL
223
NLHAFVRRAL
233
HRRYGDRYIN
243
LRGPIPAHLL
253

GDMWAQSWEN
263
IYDMVVPFPD
273
KPNLDVTSTM
283
LQQGWQATHM
293
FRVAEEFFTS
303

LELSPMPPEF
313
WEGSMLEKPA
323
DGREVVCHAS
333
AWDFYNRKDF
343
RIKQCTRVTM
353

DQLSTVHHEM
363
GHIQYYLQYK
373
DLPVSLRRGA
383
NPGFHEAIGD
393
VLALSVSTPE
403

HLHKIGLLDR
413
VTNDTESDIN
423
YLLKMALEKI
433
AFLPFGYLVD
443
QWRWGVFSGR
453

TPPSRYNFDW
463
WYLRTKYQGI
473
CPPVTRNETH
483
FDAGAKFHVP
493
NVTPYIRYFV
503

SFVLQFQFHE
513
ALCKEAGYEG
523
PLHQCDIYRS
533
TKAGAKLRKV
543
LRAGSSRPWQ
553

EVLKDMVGLD
563
ALDAQPLLKY
573
FQLVTQWLQE
583
QNQQNGEVLG
593
WPEYQWHPPL
603

PDNYPEG
Residue
Distance (Å)
GLN259
3.001
SER260
4.031
GLU262
4.004
HIS331
2.637
ALA332
3.094
SER333
3.374
ALA334
2.758
ASP354
3.969
SER357
4.623
THR358
3.262
HIS361
2.994
GLU362
2.712
HIS365
2.902
TYR369
3.196
TYR372
4.855
GLY382
4.934
Residue
Distance (Å)
PRO385
4.358
HIS388
3.514
GLU389
3.149
ASP393
3.249
GLU431
4.681
LYS432
4.046
PHE435
3.745
LYS489
2.616
PHE490
3.619
HIS491
2.980
THR496
3.525
TYR498
2.578
ARG500
3.775
TYR501
2.532
PHE505
3.537
PDB ID: 2XY9      Human Angiotensin converting enzyme in complex with phosphinic tripeptide
Method X-ray diffraction Resolution 1.97 Å Mutation No [1]
PDB Sequence
DEAEASKFVE
49
EYDRTSQVVW
59
NEYAEANWNY
69
NTNITTETSK
79
ILLQKNMQIA
89

NHTLKYGTQA
99
RKFDVNQLQN
109
TTIKRIIKKV
119
QDLERAALPA
129
QELEEYNKIL
139

LDMETTYSVA
149
TVCHPNGSCL
159
QLEPDLTNVM
169
ATSRKYEDLL
179
WAWEGWRDKA
189

GRAILQFYPK
199
YVELINQAAR
209
LNGYVDAGDS
219
WRSMYETPSL
229
EQDLERLFQE
239

LQPLYLNLHA
249
YVRRALHRHY
259
GAQHINLEGP
269
IPAHLLGNMW
279
AQTWSNIYDL
289

VVPFPSAPSM
299
DTTEAMLKQG
309
WTPRRMFKEA
319
DDFFTSLGLL
329
PVPPEFWNKS
339

MLEKPTDGRE
349
VVCHASAWDF
359
YNGKDFRIKQ
369
CTTVNLEDLV
379
VAHHEMGHIQ
389

YFMQYKDLPV
399
ALREGANPGF
409
HEAIGDVLAL
419
SVSTPKHLHS
429
LNLLSSDEHD
443

INFLMKMALD
453
KIAFIPFSYL
463
VDQWRWRVFD
473
GSITKENYNQ
483
EWWSLRLKYQ
493

GLCPPVPRTQ
503
GDFDPGAKFH
513
IPSSVPYIRY
523
FVSFIIQFQF
533
HEALCQAAGH
543

TGPLHKCDIY
553
QSKEAGQRLA
563
TAMKLGFSRP
573
WPEAMQLITG
583
QPNMSASAML
593

SYFKPLLDWL
603
RTENELHGEK
613
LGWPQYNWTP
623
A
Residue
Distance (Å)
TRP59
3.287
TYR62
3.575
ALA63
3.917
ASN66
3.140
ILE88
3.737
THR92
4.862
LYS118
3.826
GLU123
2.844
ARG124
3.637
TRP220
3.506
MET223
3.625
GLN281
3.028
THR282
4.178
HIS353
2.610
ALA354
3.086
SER355
3.202
ALA356
2.878
TRP357
3.619
ASP358
4.628
TYR360
3.377
GLU376
3.477
VAL379
4.776
VAL380
3.581
Residue
Distance (Å)
HIS383
3.132
GLU384
2.676
HIS387
3.053
PHE391
3.666
TYR394
4.634
GLU403
2.800
PRO407
3.829
HIS410
3.364
GLU411
3.307
ASP415
3.743
LYS454
4.166
PHE457
3.653
LYS511
2.685
PHE512
3.667
HIS513
2.831
SER516
3.823
SER517
3.450
VAL518
3.602
PRO519
3.673
TYR520
2.594
ARG522
3.048
TYR523
2.586
PHE527
3.383
References  Top
REF 1 Novel mechanism of inhibition of human angiotensin-I-converting enzyme (ACE) by a highly specific phosphinic tripeptide. Biochem J. 2011 May 15;436(1):53-9.

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