Receptor
PDB id Resolution Class Description Source Keywords
4CA6 1.91 Å EC: 3.4.15.1 HUMAN ANGIOTENSIN CONVERTING ENZYME N-DOMAIN IN COMPLEX WITH 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
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ZN B:1001;
A:1001;
 Part of Protein;
Part of Protein;
 none;
none;
 submit data
65.409 Zn [Zn+2...
CL A:1002;
B:1003;
 Invalid;
Invalid;
 none;
none;
 submit data
35.453 Cl [Cl-]
P6G B:1622;
 Invalid;
 none;
 submit data
282.331 C12 H26 O7 C(COC...
PEG B:1623;
A:1624;
A:1622;
B:1624;
B:1621;
A:1626;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
none;
 submit data
106.12 C4 H10 O3 C(COC...
NAG NAG G:1;
D:1;
 Invalid;
Invalid;
 none;
none;
 submit data
408.404 n/a O=C(N...
3EF A:1630;
B:1630;
 Valid;
Valid;
 none;
none;
 Ki = 180 nM
711.697 C38 H38 N3 O9 P c1ccc...
NAG NAG FUC BMA E:1;
 Invalid;
 none;
 submit data
n/a n/a
NAG NAG BMA H:1;
 Invalid;
 none;
 submit data
570.545 n/a O=C(N...
PG4 A:1625;
 Invalid;
 none;
 submit data
194.226 C8 H18 O5 C(COC...
NAG FUC C:1;
F:1;
 Invalid;
Invalid;
 none;
none;
 submit data
367.351 n/a O=C(N...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4BXK 2.2 Å EC: 3.4.15.1 CRYSTAL STRUCTURE OF THE ANGIOTENSIN-1 CONVERTING ENZYME N-D COMPLEX WITH A DOMAIN-SPECIFIC INHIBITOR HOMO SAPIENS HYDROLASE METALLOPROTEASE PROTEASE INHIBITOR
Ref.: FRAGMENT-BASED DESIGN FOR THE DEVELOPMENT OF N-DOMA SELECTIVE ANGIOTENSIN-1 CONVERTING ENZYME INHIBITOR CLIN.SCI. V. 126 305 2014
Members (19)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 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
70% Homology Family (19)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 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
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: 3EF; Similar ligands found: 7
No: Ligand ECFP6 Tc MDL keys Tc
1 3ES 1 1
2 3EF 1 1
3 BD5 0.46789 0.634921
4 R45 0.412214 0.771429
5 5MR 0.406015 0.8
6 CX1 0.401515 0.676056
7 R4C 0.4 0.728571
Similar Ligands (3D)
Ligand no: 1; Ligand: 3EF; 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 : 4BXK; Ligand: 1IU; 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: 4bxk.bio1) has 37 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4BXK; Ligand: 1IU; 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: 4bxk.bio2) has 35 residues
No: Leader PDB Ligand Sequence Similarity
APoc FAQ
Feedback