Receptor
PDB id Resolution Class Description Source Keywords
4UFA 1.8 Å EC: 3.4.15.1 CRYSTAL STRUCTURE OF THE ANGIOTENSIN-1 CONVERTING ENZYME N- DOMAIN IN COMPLEX WITH AC-SD HOMO SAPIENS HYDROLASE ANGIOTENSIN-CONVERTING ENZYME METALLOPROTEASE NSER-ASP-LYS-PRO
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 B:1204;
B:1203;
A:1202;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
282.331 C12 H26 O7 C(COC...
NAG FUC B:1100;
Invalid;
none;
submit data
367.351 n/a O=C(N...
NAG A:1100;
B:1102;
Invalid;
Invalid;
none;
none;
submit data
221.208 C8 H15 N O6 CC(=O...
NAG NAG A:1102;
Invalid;
none;
submit data
408.404 n/a O=C(N...
CL B:1002;
A:1002;
Invalid;
Invalid;
none;
none;
submit data
35.453 Cl [Cl-]
PEG A:1201;
B:1202;
B:1201;
A:1200;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
106.12 C4 H10 O3 C(COC...
NAG NAG BMA B:1104;
Invalid;
none;
submit data
570.545 n/a O=C(N...
NAG NAG FUC BMA A:1104;
Invalid;
none;
submit data n/a n/a n/a n/a
ZN A:1001;
B:1001;
Part of Protein;
Part of Protein;
none;
none;
submit data
65.409 Zn [Zn+2...
SAC ASP A:1301;
B:1301;
Valid;
Valid;
none;
none;
submit data
260.202 n/a O=C([...
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 (53)
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 MCO 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)....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: SAC ASP; Similar ligands found: 6
No: Ligand ECFP6 Tc MDL keys Tc
1 SAC ASP 1 1
2 ALA LYS GLU LYS SER ASP 0.441176 0.822222
3 ASP SER 0.4375 0.897436
4 SAC 0.414634 0.789474
5 ALA ASP SER ASN PRO ILE ARG PRO VAL THR 0.407407 0.948718
6 ACE MET GLU GLU VAL ASP 0.405797 0.666667
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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