Receptor
PDB id Resolution Class Description Source Keywords
4C2P 1.99 Å EC: 3.4.15.1 CRYSTAL STRUCTURE OF HUMAN TESTIS ANGIOTENSIN-I CONVERTING ENZYME MUTANT R522K IN COMPLEX WITH CAPTOPRIL HOMO SAPIENS HYDROLASE CHLORIDE ACTIVATION HYPERTENSION
Ref.: MOLECULAR AND THERMODYNAMIC MECHANISMS OF THE CHLOR DEPENDENT HUMAN ANGIOTENSIN-I CONVERTING ENZYME (AC J.BIOL.CHEM. V. 289 1798 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ACT A:710;
Invalid;
none;
submit data
59.044 C2 H3 O2 CC(=O...
ZN A:701;
Part of Protein;
none;
submit data
65.409 Zn [Zn+2...
CL A:702;
A:703;
Invalid;
Invalid;
none;
none;
submit data
35.453 Cl [Cl-]
NAG NAG FUC BMA A:704;
Invalid;
none;
submit data n/a n/a n/a n/a
GOL A:711;
Invalid;
none;
submit data
92.094 C3 H8 O3 C(C(C...
X8Z A:709;
Valid;
none;
submit data
217.285 C9 H15 N O3 S C[C@H...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4CA5 1.85 Å EC: 3.4.15.1 HUMAN ANGIOTENSIN CONVERTING ENZYME IN COMPLEX WITH A PHOSPHINIC TRIPEPTIDE FI HOMO SAPIENS HYDROLASE ZINC METALLOPEPTIDASE INHIBITOR BINDING
Ref.: CRYSTAL STRUCTURES OF HIGHLY SPECIFIC PHOSPHINIC TR ENANTIOMERS IN COMPLEX WITH THE ANGIOTENSIN-I CONVE ENZYME. FEBS J. V. 281 943 2014
Members (14)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 1UZF - MCO C9 H15 N O3 S C[C@H](CS)....
2 3BKK Ki = 0.83 uM KAF C28 H30 N2 O6 c1ccc(cc1)....
3 1O8A - NXA C4 H7 N O4 C[C@@H](C(....
4 2XY9 Ki = 0.41 nM 3ES C38 H38 N3 O9 P c1ccc(cc1)....
5 3L3N - LSW C27 H34 N4 O5 c1ccc(cc1)....
6 1UZE - EAL C18 H24 N2 O5 C[C@@H](C(....
7 4BZR - K26 C25 H34 N3 O8 P CC[C@H](C)....
8 4APH Ki = 4 uM ASP ARG VAL TYR ILE HIS PRO PHE n/a n/a
9 2YDM ic50 = 36.4 nM SLC C9 H13 N O3 Se C=C(C[SeH]....
10 1O86 - GLY C2 H5 N O2 C(C(=O)O)N
11 3BKL Ki = 0.679 uM KAW C30 H31 N3 O6 c1ccc(cc1)....
12 4CA5 Ki = 0.41 nM 3EF C38 H38 N3 O9 P c1ccc(cc1)....
13 4C2P - X8Z C9 H15 N O3 S C[C@H](CS)....
14 2OC2 Ki = 3 nM RX3 C33 H36 N3 O7 P c1ccc(cc1)....
70% Homology Family (14)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 1UZF - MCO C9 H15 N O3 S C[C@H](CS)....
2 3BKK Ki = 0.83 uM KAF C28 H30 N2 O6 c1ccc(cc1)....
3 1O8A - NXA C4 H7 N O4 C[C@@H](C(....
4 2XY9 Ki = 0.41 nM 3ES C38 H38 N3 O9 P c1ccc(cc1)....
5 3L3N - LSW C27 H34 N4 O5 c1ccc(cc1)....
6 1UZE - EAL C18 H24 N2 O5 C[C@@H](C(....
7 4BZR - K26 C25 H34 N3 O8 P CC[C@H](C)....
8 4APH Ki = 4 uM ASP ARG VAL TYR ILE HIS PRO PHE n/a n/a
9 2YDM ic50 = 36.4 nM SLC C9 H13 N O3 Se C=C(C[SeH]....
10 1O86 - GLY C2 H5 N O2 C(C(=O)O)N
11 3BKL Ki = 0.679 uM KAW C30 H31 N3 O6 c1ccc(cc1)....
12 4CA5 Ki = 0.41 nM 3EF C38 H38 N3 O9 P c1ccc(cc1)....
13 4C2P - X8Z C9 H15 N O3 S C[C@H](CS)....
14 2OC2 Ki = 3 nM RX3 C33 H36 N3 O7 P c1ccc(cc1)....
50% Homology Family (45)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 5AMB - MET VAL GLY GLY VAL VAL ILE ALA n/a n/a
2 4CA6 Ki = 180 nM 3EF C38 H38 N3 O9 P c1ccc(cc1)....
3 2XYD Ki = 180 nM 3ES C38 H38 N3 O9 P c1ccc(cc1)....
4 4BZS Ki = 75 nM K26 C25 H34 N3 O8 P CC[C@H](C)....
5 5AMA - ASP SER n/a n/a
6 4UFB - LYS PRO n/a n/a
7 3NXQ - RX4 C21 H31 N4 O8 P C[C@H](C[P....
8 5AM9 - GLU VAL n/a n/a
9 5AM8 - PHE ARG HIS ASP SER GLY TYR n/a n/a
10 4BXK Ki = 11.21 nM 1IU C19 H29 N8 O5 P C[C@H](CP(....
11 4UFA - SAC ASP n/a n/a
12 3ZQZ - SLC C9 H13 N O3 Se C=C(C[SeH]....
13 2X8Z Ki = 11 nM X8Z C9 H15 N O3 S C[C@H](CS)....
14 2X97 Ki = 2200 nM RX4 C21 H31 N4 O8 P C[C@H](C[P....
15 2X93 - X93 C22 H30 N2 O5 C[C@@H](C(....
16 1J36 Ki = 18 nM LPR C21 H31 N3 O5 c1ccc(cc1)....
17 2X96 Ki = 94 uM RX3 C33 H36 N3 O7 P c1ccc(cc1)....
18 5A2R - MLT C4 H6 O5 C([C@H](C(....
19 4AA1 Ki = 76 uM ASP ARG VAL TYR ILE HIS PRO PHE n/a n/a
20 2X90 - EAL C18 H24 N2 O5 C[C@@H](C(....
21 2X92 - X92 C21 H28 N2 O5 C[C@@H](C(....
22 1J37 Ki = 1.1 nM MCO C9 H15 N O3 S C[C@H](CS)....
23 4CA8 Ki = 120 nM 3ES C38 H38 N3 O9 P c1ccc(cc1)....
24 2X8Y - FLC C6 H5 O7 C(C(=O)[O-....
25 2X94 - X94 C17 H28 N2 O5 CCC[C@@H](....
26 4CA7 Ki = 24 nM 3EF C38 H38 N3 O9 P c1ccc(cc1)....
27 4ASQ - ARG PRO PRO GLY PHE SER PRO PHE ARG n/a n/a
28 2XHM - K26 C25 H34 N3 O8 P CC[C@H](C)....
29 2X95 - X95 C27 H34 N4 O5 c1ccc(cc1)....
30 4ASR - ARG PRO PRO GLY PHE THR PRO PHE ARG n/a n/a
31 2X91 Ki = 180 nM LPR C21 H31 N3 O5 c1ccc(cc1)....
32 1UZF - MCO C9 H15 N O3 S C[C@H](CS)....
33 3BKK Ki = 0.83 uM KAF C28 H30 N2 O6 c1ccc(cc1)....
34 1O8A - NXA C4 H7 N O4 C[C@@H](C(....
35 2XY9 Ki = 0.41 nM 3ES C38 H38 N3 O9 P c1ccc(cc1)....
36 3L3N - LSW C27 H34 N4 O5 c1ccc(cc1)....
37 1UZE - EAL C18 H24 N2 O5 C[C@@H](C(....
38 4BZR - K26 C25 H34 N3 O8 P CC[C@H](C)....
39 4APH Ki = 4 uM ASP ARG VAL TYR ILE HIS PRO PHE n/a n/a
40 2YDM ic50 = 36.4 nM SLC C9 H13 N O3 Se C=C(C[SeH]....
41 1O86 - GLY C2 H5 N O2 C(C(=O)O)N
42 3BKL Ki = 0.679 uM KAW C30 H31 N3 O6 c1ccc(cc1)....
43 4CA5 Ki = 0.41 nM 3EF C38 H38 N3 O9 P c1ccc(cc1)....
44 4C2P - X8Z C9 H15 N O3 S C[C@H](CS)....
45 2OC2 Ki = 3 nM RX3 C33 H36 N3 O7 P c1ccc(cc1)....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: X8Z; Similar ligands found: 8
No: Ligand ECFP6 Tc MDL keys Tc
1 MCO 1 1
2 X8Z 1 1
3 N8P 0.488889 0.847826
4 N7P 0.488889 0.847826
5 ZAH 0.428571 0.777778
6 GHE 0.423077 0.8
7 SLC 0.407407 0.803922
8 ALA PRO 0.403846 0.75
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4CA5; Ligand: 3EF; Similar sites found: 37
This union binding pocket(no: 1) in the query (biounit: 4ca5.bio1) has 50 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5A3Y VAL LYS 0.02041 0.43853 1.27737
2 4RW3 TDA 0.03286 0.41144 1.3245
3 5EHR 5OD 0.04747 0.40546 1.3308
4 1TV5 N8E 0.04389 0.41796 2.0316
5 5L44 K26 0.0001043 0.53212 2.03735
6 4TMN 0PK 0.001016 0.4591 2.21519
7 4UCC ZKW 0.0321 0.43119 3.00429
8 3MG9 GHP 3MY 3FG GHP GHP OMY 3FG 0.007263 0.46906 3.06122
9 3E3U NVC 0.002461 0.46812 3.5533
10 3Q2H QHF 0.003456 0.44881 3.7037
11 2FV5 541 0.001694 0.43146 3.83142
12 4GAA BES 0.002113 0.46711 4.24448
13 4WKI 3PW 0.012 0.43685 4.25532
14 5CHR 4NC 0.04203 0.42018 4.37956
15 4AR8 IP8 GLY PRO ALA 0.0007386 0.48983 4.82234
16 4HBM 0Y7 0.02537 0.41318 5
17 1WS1 BB2 0.001358 0.47668 5.12821
18 1G27 BB1 0.0009318 0.47604 5.95238
19 4DS8 A8S 0.03668 0.40816 6.2201
20 5KDX GAL TNR 0.008147 0.4554 6.28183
21 5K53 STE 0.01555 0.41449 6.48855
22 5V4R MGT 0.004632 0.46862 6.79012
23 3AHO 3A2 0.0000005515 0.42474 6.91489
24 5JF2 SF7 0.002183 0.45836 7.84314
25 1LQY BB2 0.0009723 0.47942 8.15217
26 4K90 MLA 0.008795 0.46314 8.83721
27 4WZV E40 0.0008499 0.45908 9.375
28 4OKE AMP 0.03738 0.40468 10.119
29 3D3X ARG ILE MET GLU NH2 0.006564 0.42596 10.5386
30 2VWA PTY 0.00297 0.48846 10.8911
31 1S17 GNR 0.001704 0.46351 11.1111
32 4YSX E23 0.01536 0.44369 11.5385
33 3G5K BB2 0.004426 0.45516 12.0219
34 1RL4 BRR 0.01192 0.44985 12.766
35 2V5E SCR 0.03245 0.42618 14.8515
36 1JGS SAL 0.02337 0.41549 15.942
37 5UGW GSH 0.004443 0.49567 16
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