Receptor
PDB id Resolution Class Description Source Keywords
4UFB 1.8 Å EC: 3.4.15.1 CRYSTAL STRUCTURE OF THE ANGIOTENSIN-1 CONVERTING ENZYME N-D COMPLEX WITH LYS-PRO HOMO SAPIENS HYDROLASE ANGIOTENSIN-CONVERTING ENZYME METALLOPROTEASE
Ref.: STRUCTURAL BASIS OF AC-SDKP HYDROLYSIS BY ANGIOTENS CONVERTING ENZYME SCI.REP. V. 5 13742 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
P6G D:1202;
A:1204;
B:1203;
D:1201;
A:1202;
C:1202;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
submit data
282.331 C12 H26 O7 C(COC...
LYS PRO C:1303;
A:1303;
B:1303;
D:1303;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
submit data
244.315 n/a O=C(C...
NAG NAG I:1;
F:1;
L:1;
O:1;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
408.404 n/a O=C(N...
PEG B:1204;
A:1201;
B:1202;
D:1200;
C:1200;
B:1205;
B:1201;
A:1203;
A:1200;
C:1201;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
106.12 C4 H10 O3 C(COC...
CL A:1002;
D:1002;
B:1002;
C:1002;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
35.453 Cl [Cl-]
ZN A:1001;
D:1001;
B:1001;
C:1001;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
submit data
65.409 Zn [Zn+2...
NAG FUC H:1;
K:1;
N:1;
E:1;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
367.351 n/a O=C(N...
NAG NAG BMA J:1;
G:1;
Invalid;
Invalid;
none;
none;
submit data
570.545 n/a O=C(N...
NAG NAG FUC BMA P:1;
M:1;
Invalid;
Invalid;
none;
none;
submit data
n/a n/a
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- DOMAIN IN 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 (16)
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 = 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 6F9R Ki = 10.6 uM D0W C25 H33 N3 O10 CC(=O)N[C@....
7 6H5X - FT8 C19 H24 N2 O4 S2 c1ccc(cc1)....
8 4UFB - LYS PRO n/a n/a
9 3NXQ - RX4 C21 H31 N4 O8 P C[C@H](C[P....
10 6F9V Ki = 171.9 nM D0Z C26 H40 N4 O9 S CS(=O)(=O)....
11 5AM9 - GLU VAL n/a n/a
12 5AM8 - PHE ARG HIS ASP SER GLY TYR n/a n/a
13 4BXK Ki = 11.21 nM 1IU C19 H29 N8 O5 P C[C@H](CP(....
14 6EN6 Ki = 11.45 nM BJ2 C18 H28 N4 O8 C[C@@H](C(....
15 6EN5 Ki = 11.45 nM BJ2 C18 H28 N4 O8 C[C@@H](C(....
16 4UFA - SAC ASP n/a n/a
70% Homology Family (16)
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 = 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 6F9R Ki = 10.6 uM D0W C25 H33 N3 O10 CC(=O)N[C@....
7 6H5X - FT8 C19 H24 N2 O4 S2 c1ccc(cc1)....
8 4UFB - LYS PRO n/a n/a
9 3NXQ - RX4 C21 H31 N4 O8 P C[C@H](C[P....
10 6F9V Ki = 171.9 nM D0Z C26 H40 N4 O9 S CS(=O)(=O)....
11 5AM9 - GLU VAL n/a n/a
12 5AM8 - PHE ARG HIS ASP SER GLY TYR n/a n/a
13 4BXK Ki = 11.21 nM 1IU C19 H29 N8 O5 P C[C@H](CP(....
14 6EN6 Ki = 11.45 nM BJ2 C18 H28 N4 O8 C[C@@H](C(....
15 6EN5 Ki = 11.45 nM BJ2 C18 H28 N4 O8 C[C@@H](C(....
16 4UFA - SAC ASP n/a n/a
50% Homology Family (55)
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 6F9R Ki = 10.6 uM D0W C25 H33 N3 O10 CC(=O)N[C@....
7 6H5X - FT8 C19 H24 N2 O4 S2 c1ccc(cc1)....
8 4UFB - LYS PRO n/a n/a
9 3NXQ - RX4 C21 H31 N4 O8 P C[C@H](C[P....
10 6F9V Ki = 171.9 nM D0Z C26 H40 N4 O9 S CS(=O)(=O)....
11 5AM9 - GLU VAL n/a n/a
12 5AM8 - PHE ARG HIS ASP SER GLY TYR n/a n/a
13 4BXK Ki = 11.21 nM 1IU C19 H29 N8 O5 P C[C@H](CP(....
14 6EN6 Ki = 11.45 nM BJ2 C18 H28 N4 O8 C[C@@H](C(....
15 6EN5 Ki = 11.45 nM BJ2 C18 H28 N4 O8 C[C@@H](C(....
16 4UFA - SAC ASP n/a n/a
17 3ZQZ - SLC C9 H13 N O3 Se C=C(C[SeH]....
18 2X8Z Ki = 11 nM X8Z C9 H15 N O3 S C[C@H](CS)....
19 2X97 Ki = 2200 nM RX4 C21 H31 N4 O8 P C[C@H](C[P....
20 2X93 - X93 C22 H30 N2 O5 C[C@@H](C(....
21 1J36 Ki = 18 nM LPR C21 H31 N3 O5 c1ccc(cc1)....
22 2X96 Ki = 94 uM RX3 C33 H36 N3 O7 P c1ccc(cc1)....
23 5A2R - MLT C4 H6 O5 C([C@H](C(....
24 4AA1 Ki = 76 uM ASP ARG VAL TYR ILE HIS PRO PHE n/a n/a
25 2X90 - EAL C18 H24 N2 O5 C[C@@H](C(....
26 2X92 - X92 C21 H28 N2 O5 C[C@@H](C(....
27 1J37 Ki = 1.1 nM X8Z C9 H15 N O3 S C[C@H](CS)....
28 4CA8 Ki = 120 nM 3ES C38 H38 N3 O9 P c1ccc(cc1)....
29 2X8Y - FLC C6 H5 O7 C(C(=O)[O-....
30 2X94 - X94 C17 H28 N2 O5 CCC[C@@H](....
31 4CA7 Ki = 24 nM 3EF C38 H38 N3 O9 P c1ccc(cc1)....
32 4ASQ - ARG PRO PRO GLY PHE SER PRO PHE ARG n/a n/a
33 2XHM - K26 C25 H34 N3 O8 P CC[C@H](C)....
34 2X95 - X95 C27 H34 N4 O5 c1ccc(cc1)....
35 4ASR - ARG PRO PRO GLY PHE THR PRO PHE ARG n/a n/a
36 2X91 Ki = 180 nM LPR C21 H31 N3 O5 c1ccc(cc1)....
37 6F9U - D0W C25 H33 N3 O10 CC(=O)N[C@....
38 1UZF - MCO C9 H15 N O3 S C[C@H](CS)....
39 3BKK Ki = 0.83 uM KAF C28 H30 N2 O6 c1ccc(cc1)....
40 1O8A - NXA C4 H7 N O4 C[C@@H](C(....
41 2XY9 Ki = 0.41 nM 3ES C38 H38 N3 O9 P c1ccc(cc1)....
42 3L3N - LSW C27 H34 N4 O5 c1ccc(cc1)....
43 1UZE - EAL C18 H24 N2 O5 C[C@@H](C(....
44 6H5W - FT8 C19 H24 N2 O4 S2 c1ccc(cc1)....
45 4BZR - K26 C25 H34 N3 O8 P CC[C@H](C)....
46 4APH Ki = 4 uM ASP ARG VAL TYR ILE HIS PRO PHE n/a n/a
47 2YDM ic50 = 36.4 nM SLC C9 H13 N O3 Se C=C(C[SeH]....
48 1O86 - GLY C2 H5 N O2 C(C(=O)O)N
49 6F9T - D0Z C26 H40 N4 O9 S CS(=O)(=O)....
50 3BKL Ki = 0.679 uM KAW C30 H31 N3 O6 c1ccc(cc1)....
51 4CA5 Ki = 0.41 nM 3EF C38 H38 N3 O9 P c1ccc(cc1)....
52 4C2P - X8Z C9 H15 N O3 S C[C@H](CS)....
53 2OC2 Ki = 3 nM RX3 C33 H36 N3 O7 P c1ccc(cc1)....
54 6S1Z ic50 = 1.5 nM KS8 C23 H34 N O5 P c1ccc(cc1)....
55 6S1Y - KSN C10 H16 N2 O7 C(CC(=O)N[....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: LYS PRO; Similar ligands found: 12
No: Ligand ECFP6 Tc MDL keys Tc
1 LYS PRO 1 1
2 LYS PRO LYS 0.625 1
3 SER PRO 0.596154 0.865385
4 LEU PRO 0.563636 0.823529
5 THR LYS PRO ARG 0.546667 0.886792
6 ALA PRO 0.519231 0.816327
7 HIS PRO 0.455882 0.884615
8 GLY PRO 0.444444 0.895833
9 ARG PRO PRO GLY PHE THR PRO PHE ARG 0.418919 0.818182
10 ARG PRO PRO GLY PHE SER PRO PHE ARG 0.418919 0.818182
11 VAL LYS PRO GLY 0.4125 0.903846
12 LYS PRO HIS SER ASP 0.4 0.783333
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
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