Receptor
PDB id Resolution Class Description Source Keywords
2x95 1.96 Å EC: 3.4.15.1 CRYSTAL STRUCTURE OF ANCE-LISINOPRIL-TRYPTOPHAN ANALOGUE, LI COMPLEX DROSOPHILA MELANOGASTER METALLOPROTEASE CARBOXYPEPTIDASE ACE INHIBITOR HYDROLASEGLYCOPROTEIN
Ref.: HIGH RESOLUTION CRYSTAL STRUCTURES OF DROSOPHILA MELANOGASTER ANGIOTENSIN CONVERTING ENZYME IN COMPL NOVEL INHIBITORS AND ANTI- HYPERTENSIVE DRUGS. J.MOL.BIOL. V. 400 502 2010
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
EPE A:1240;
A:1241;
A:1242;
 Invalid;
Invalid;
Invalid;
 none;
none;
none;
 submit data
238.305 C8 H18 N2 O4 S C1CN(...
NAG A:1621;
A:1622;
 Part of Protein;
Part of Protein;
 none;
none;
 submit data
221.208 C8 H15 N O6 CC(=O...
X95 A:1623;
 Valid;
 none;
 submit data
494.583 C27 H34 N4 O5 c1ccc...
ZN A:1615;
 Part of Protein;
 none;
 submit data
65.409 Zn [Zn+2...
NAG NAG BMA MAN MAN BMA B:1;
 Part of Protein;
 none;
 submit data
n/a n/a
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1J37 2.4 Å EC: 3.4.15.1 CRYSTAL STRUCTURE OF DROSOPHILA ANCE DROSOPHILA MELANOGASTER ANGIOTENSIN HYDROLASE
Ref.: CRYSTAL STRUCTURE OF DROSOPHILA ANGIOTENSIN I-CONVE ENZYME BOUND TO CAPTOPRIL AND LISINOPRIL FEBS LETT. V. 538 65 2003
Members (20)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 3ZQZ - SLC C9 H13 N O3 Se C=C(C[SeH]....
2 2X8Z Ki = 11 nM X8Z C9 H15 N O3 S C[C@H](CS)....
3 2X97 Ki = 2200 nM RX4 C21 H31 N4 O8 P C[C@H](C[P....
4 2X93 - X93 C22 H30 N2 O5 C[C@@H](C(....
5 1J36 Ki = 18 nM LPR C21 H31 N3 O5 c1ccc(cc1)....
6 2X96 Ki = 94 uM RX3 C33 H36 N3 O7 P c1ccc(cc1)....
7 5A2R - MLT C4 H6 O5 C([C@H](C(....
8 4AA1 Ki = 76 uM ASP ARG VAL TYR ILE HIS PRO PHE n/a n/a
9 2X90 - EAL C18 H24 N2 O5 C[C@@H](C(....
10 2X92 - X92 C21 H28 N2 O5 C[C@@H](C(....
11 1J37 Ki = 1.1 nM X8Z C9 H15 N O3 S C[C@H](CS)....
12 4CA8 Ki = 120 nM 3ES C38 H38 N3 O9 P c1ccc(cc1)....
13 2X8Y - FLC C6 H5 O7 C(C(=O)[O-....
14 2X94 - X94 C17 H28 N2 O5 CCC[C@@H](....
15 4CA7 Ki = 24 nM 3EF C38 H38 N3 O9 P c1ccc(cc1)....
16 4ASQ - ARG PRO PRO GLY PHE SER PRO PHE ARG n/a n/a
17 2XHM - K26 C25 H34 N3 O8 P CC[C@H](C)....
18 2X95 - X95 C27 H34 N4 O5 c1ccc(cc1)....
19 4ASR - ARG PRO PRO GLY PHE THR PRO PHE ARG n/a n/a
20 2X91 Ki = 180 nM LPR C21 H31 N3 O5 c1ccc(cc1)....
70% Homology Family (22)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 3ZQZ - SLC C9 H13 N O3 Se C=C(C[SeH]....
2 2X8Z Ki = 11 nM X8Z C9 H15 N O3 S C[C@H](CS)....
3 2X97 Ki = 2200 nM RX4 C21 H31 N4 O8 P C[C@H](C[P....
4 2X93 - X93 C22 H30 N2 O5 C[C@@H](C(....
5 1J36 Ki = 18 nM LPR C21 H31 N3 O5 c1ccc(cc1)....
6 2X96 Ki = 94 uM RX3 C33 H36 N3 O7 P c1ccc(cc1)....
7 5A2R - MLT C4 H6 O5 C([C@H](C(....
8 4AA1 Ki = 76 uM ASP ARG VAL TYR ILE HIS PRO PHE n/a n/a
9 2X90 - EAL C18 H24 N2 O5 C[C@@H](C(....
10 2X92 - X92 C21 H28 N2 O5 C[C@@H](C(....
11 1J37 Ki = 1.1 nM X8Z C9 H15 N O3 S C[C@H](CS)....
12 4CA8 Ki = 120 nM 3ES C38 H38 N3 O9 P c1ccc(cc1)....
13 2X8Y - FLC C6 H5 O7 C(C(=O)[O-....
14 2X94 - X94 C17 H28 N2 O5 CCC[C@@H](....
15 4CA7 Ki = 24 nM 3EF C38 H38 N3 O9 P c1ccc(cc1)....
16 4ASQ - ARG PRO PRO GLY PHE SER PRO PHE ARG n/a n/a
17 2XHM - K26 C25 H34 N3 O8 P CC[C@H](C)....
18 2X95 - X95 C27 H34 N4 O5 c1ccc(cc1)....
19 4ASR - ARG PRO PRO GLY PHE THR PRO PHE ARG n/a n/a
20 2X91 Ki = 180 nM LPR C21 H31 N3 O5 c1ccc(cc1)....
21 6S1Z ic50 = 1.5 nM KS8 C23 H34 N O5 P c1ccc(cc1)....
22 6S1Y - KSN C10 H16 N2 O7 C(CC(=O)N[....
50% Homology Family (58)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 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 = 150 nM 3ES C38 H38 N3 O9 P c1ccc(cc1)....
4 6TT1 - 1IU C19 H29 N8 O5 P C[C@H](CP(....
5 4BZS Ki = 75 nM K26 C25 H34 N3 O8 P CC[C@H](C)....
6 5AMA - ASP SER n/a n/a
7 6F9R Ki = 10.6 uM D0W C25 H33 N3 O10 CC(=O)N[C@....
8 6H5X - FT8 C19 H24 N2 O4 S2 c1ccc(cc1)....
9 4UFB - LYS PRO n/a n/a
10 3NXQ - RX4 C21 H31 N4 O8 P C[C@H](C[P....
11 6F9V Ki = 171.9 nM D0Z C26 H40 N4 O9 S CS(=O)(=O)....
12 5AM9 - GLU VAL n/a n/a
13 6TT4 - FT8 C19 H24 N2 O4 S2 c1ccc(cc1)....
14 5AM8 - PHE ARG HIS ASP SER GLY TYR n/a n/a
15 6TT3 - BJ2 C18 H28 N4 O8 C[C@@H](C(....
16 4BXK Ki = 11.21 nM 1IU C19 H29 N8 O5 P C[C@H](CP(....
17 6EN6 Ki = 11.45 nM BJ2 C18 H28 N4 O8 C[C@@H](C(....
18 6EN5 Ki = 11.45 nM BJ2 C18 H28 N4 O8 C[C@@H](C(....
19 4UFA - SAC ASP n/a n/a
20 3ZQZ - SLC C9 H13 N O3 Se C=C(C[SeH]....
21 2X8Z Ki = 11 nM X8Z C9 H15 N O3 S C[C@H](CS)....
22 2X97 Ki = 2200 nM RX4 C21 H31 N4 O8 P C[C@H](C[P....
23 2X93 - X93 C22 H30 N2 O5 C[C@@H](C(....
24 1J36 Ki = 18 nM LPR C21 H31 N3 O5 c1ccc(cc1)....
25 2X96 Ki = 94 uM RX3 C33 H36 N3 O7 P c1ccc(cc1)....
26 5A2R - MLT C4 H6 O5 C([C@H](C(....
27 4AA1 Ki = 76 uM ASP ARG VAL TYR ILE HIS PRO PHE n/a n/a
28 2X90 - EAL C18 H24 N2 O5 C[C@@H](C(....
29 2X92 - X92 C21 H28 N2 O5 C[C@@H](C(....
30 1J37 Ki = 1.1 nM X8Z C9 H15 N O3 S C[C@H](CS)....
31 4CA8 Ki = 120 nM 3ES C38 H38 N3 O9 P c1ccc(cc1)....
32 2X8Y - FLC C6 H5 O7 C(C(=O)[O-....
33 2X94 - X94 C17 H28 N2 O5 CCC[C@@H](....
34 4CA7 Ki = 24 nM 3EF C38 H38 N3 O9 P c1ccc(cc1)....
35 4ASQ - ARG PRO PRO GLY PHE SER PRO PHE ARG n/a n/a
36 2XHM - K26 C25 H34 N3 O8 P CC[C@H](C)....
37 2X95 - X95 C27 H34 N4 O5 c1ccc(cc1)....
38 4ASR - ARG PRO PRO GLY PHE THR PRO PHE ARG n/a n/a
39 2X91 Ki = 180 nM LPR C21 H31 N3 O5 c1ccc(cc1)....
40 6F9U - D0W C25 H33 N3 O10 CC(=O)N[C@....
41 1UZF - MCO C9 H15 N O3 S C[C@H](CS)....
42 3BKK Ki = 0.83 uM KAF C28 H30 N2 O6 c1ccc(cc1)....
43 1O8A - NXA C4 H7 N O4 C[C@@H](C(....
44 2XY9 Ki = 0.65 nM 3ES C38 H38 N3 O9 P c1ccc(cc1)....
45 3L3N - LSW C27 H34 N4 O5 c1ccc(cc1)....
46 1UZE - EAL C18 H24 N2 O5 C[C@@H](C(....
47 6H5W - FT8 C19 H24 N2 O4 S2 c1ccc(cc1)....
48 4BZR - K26 C25 H34 N3 O8 P CC[C@H](C)....
49 4APH Ki = 4 uM ASP ARG VAL TYR ILE HIS PRO PHE n/a n/a
50 2YDM ic50 = 36.4 nM SLC C9 H13 N O3 Se C=C(C[SeH]....
51 1O86 - GLY C2 H5 N O2 C(C(=O)O)N
52 6F9T - D0Z C26 H40 N4 O9 S CS(=O)(=O)....
53 3BKL Ki = 0.679 uM KAW C30 H31 N3 O6 c1ccc(cc1)....
54 4CA5 Ki = 0.41 nM 3EF C38 H38 N3 O9 P c1ccc(cc1)....
55 4C2P - X8Z C9 H15 N O3 S C[C@H](CS)....
56 2OC2 Ki = 3 nM RX3 C33 H36 N3 O7 P c1ccc(cc1)....
57 6S1Z ic50 = 1.5 nM KS8 C23 H34 N O5 P c1ccc(cc1)....
58 6S1Y - KSN C10 H16 N2 O7 C(CC(=O)N[....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: X95; Similar ligands found: 23
No: Ligand ECFP6 Tc MDL keys Tc
1 LSW 1 1
2 X95 1 1
3 0ZN 0.727273 0.803922
4 R38 0.505618 0.745098
5 R59 0.505618 0.745098
6 HPI 0.446809 0.686275
7 LYS TRP 0.428571 0.895833
8 ASP ASN ARG LEU GLY LEU VAL TYR TRP PHE 0.424779 0.727273
9 KAW 0.419643 0.773585
10 LPR 0.413462 0.763636
11 93W 0.413462 0.619048
12 8NN 0.413462 0.619048
13 ALA TRP LEU PHE GLU ALA 0.413223 0.740741
14 TRP 0.411765 0.680851
15 DTR 0.411765 0.680851
16 TRP LEU PHE VAL GLN ARG ASP SER LYS GLU 0.411215 0.698113
17 LYS TRP LYS 0.409524 0.88
18 TYR TRP ALA ALA ALA ALA 0.40708 0.722222
19 ASP GLU ASP LYS TRP ASP ASP PHE 0.404959 0.865385
20 GLU ASP ASN ASP TRP ASN 0.401961 0.703704
21 TYR GLU TRP 0.4 0.773585
22 19L 0.4 0.626866
23 ACE ASN TRP GLU THR PHE 0.4 0.694915
Similar Ligands (3D)
Ligand no: 1; Ligand: X95; Similar ligands found: 0
No: Ligand Similarity coefficient
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1J37; Ligand: X8Z; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 1j37.bio2) has 18 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1J37; Ligand: X8Z; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 1j37.bio1) has 36 residues
No: Leader PDB Ligand Sequence Similarity
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