Receptor
PDB id Resolution Class Description Source Keywords
5g6j 1.88 Å EC: 1.14.13.165 STRUCTURE OF BACILLUS SUBTILIS NITRIC OXIDE SYNTHASE IN COMP 7-((3-(2-(METHYLAMINO)ETHYL)PHENOXY)METHYL)QUINOLIN-2- AMIN BACILLUS SUBTILIS NITRIC OXIDE SYNTHASE OXIDOREDUCTASE INHIBITOR
Ref.: TARGETING BACTERIAL NITRIC OXIDE SYNTHASE WITH AMINOQUINOLINE-BASED INHIBITORS. BIOCHEMISTRY V. 55 5587 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CL A:903;
 Invalid;
 none;
 submit data
35.453 Cl [Cl-]
M94 A:904;
 Valid;
 none;
 submit data
307.39 C19 H21 N3 O CNCCc...
HEM A:901;
 Part of Protein;
 none;
 submit data
616.487 C34 H32 Fe N4 O4 Cc1c2...
PEG A:905;
 Invalid;
 none;
 submit data
106.12 C4 H10 O3 C(COC...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4LWA 2.06 Å EC: 1.14.13.165 STRUCTURE OF BACILLUS SUBTILIS NITRIC OXIDE SYNTHASE IN COMP ((2S, 3S)-1,3-BIS((6-(2,5-DIMETHYL-1H-PYRROL-1-YL)-4-METHYLY L)METHOXY)-2-AMINOBUTANE BACILLUS SUBTILIS SUBSP. SUBTILIS NITRIC OXIDE SYNTHASE OXIDOREDUCTASE-OXIDOREDUCTASE INHIBITCOMPLEX
Ref.: STRUCTURAL AND BIOLOGICAL STUDIES ON BACTERIAL NITR SYNTHASE INHIBITORS. PROC.NATL.ACAD.SCI.USA V. 110 18127 2013
Members (73)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 5G6E - H4B C9 H15 N5 O3 C[C@@H]([C....
2 4UG9 - 1EW C25 H33 N5 Cc1cc(nc(c....
3 4UGH - H4B C9 H15 N5 O3 C[C@@H]([C....
4 2FBZ - HAR C6 H14 N4 O3 C(C[C@@H](....
5 5G6B - M48 C19 H20 F N3 c1cc(cc(c1....
6 4D3V - RFQ C24 H21 N4 O2 S2 [H]/N=C(/c....
7 5G6N - 8VJ C19 H21 N3 O CN(C)Cc1cc....
8 4UG5 - XFK C21 H25 N5 Cc1cc(nc(c....
9 4UGR - 6E5 C29 H31 N5 O2 S2 [H]/N=C(/c....
10 5G6K - M94 C19 H21 N3 O CNCCc1cccc....
11 4UG8 - HW1 C22 H33 N5 O Cc1cc(nc(c....
12 4UGG - S5D C22 H27 N5 Cc1cc(nc(c....
13 4D7I - 0GD C21 H22 F N3 Cc1cc(nc(c....
14 5G6O - 8VJ C19 H21 N3 O CN(C)Cc1cc....
15 4UGQ - 7LN C27 H29 N5 O2 S2 c1cc(cc(c1....
16 4UGW - HW1 C22 H33 N5 O Cc1cc(nc(c....
17 5G6F - 2SN C19 H22 N4 CN(C)Cc1cc....
18 5G6L - XEB C18 H18 Cl N3 O CNCc1cc(cc....
19 5G69 - H4B C9 H15 N5 O3 C[C@@H]([C....
20 4UGS - H36 C24 H22 N4 O2 S2 [H]/N=C(Nc....
21 5G6C - H4B C9 H15 N5 O3 C[C@@H]([C....
22 4UGC - 1Q6 C17 H25 N5 O2 Cc1cc(nc(c....
23 4UGE - H4B C9 H15 N5 O3 C[C@@H]([C....
24 4D3K - 12S C25 H33 N5 Cc1cc(nc(c....
25 4UG7 - 1EV C23 H25 N5 Cc1cc(nc(c....
26 4UGT - UGT C16 H19 N3 O S c1cc(cc(c1....
27 4UGF - Q16 C19 H27 N5 O2 Cc1cc(nc(c....
28 4LWB Kd = 4.4 uM QJ8 C19 H27 N5 O2 Cc1cc(nc(c....
29 4UG6 - H4B C9 H15 N5 O3 C[C@@H]([C....
30 5G6D - JHT C19 H22 N4 CN(C)c1ccc....
31 4D7J - 0GD C21 H22 F N3 Cc1cc(nc(c....
32 4UGY - H4B C9 H15 N5 O3 C[C@@H]([C....
33 5G6A - H4B C9 H15 N5 O3 C[C@@H]([C....
34 1M7V - THG C19 H23 N7 O6 c1cc(ccc1C....
35 2FC2 - HBI C9 H13 N5 O3 C[C@@H]([C....
36 4D3J - XFN C22 H27 N5 Cc1cc(nc(c....
37 5G6M - 9M9 C17 H17 N3 O c1cc(cc(c1....
38 4UQR - H4B C9 H15 N5 O3 C[C@@H]([C....
39 4UGL - S90 C20 H27 F N4 Cc1cc(nc(c....
40 4UGM - H4B C9 H15 N5 O3 C[C@@H]([C....
41 4D3O - S97 C24 H27 N5 Cc1cc(nc(c....
42 4UGA - Q05 C22 H24 F N3 O Cc1cc(nc(c....
43 5G6J - M94 C19 H21 N3 O CNCCc1cccc....
44 4UGP - H4B C9 H15 N5 O3 C[C@@H]([C....
45 4UGV - H4B C9 H15 N5 O3 C[C@@H]([C....
46 5G66 - M5K C10 H10 N2 Cc1cc(nc2c....
47 4D3I - 1ET C23 H29 N5 Cc1cc(nc(c....
48 4UGK - 7S9 C17 H24 N4 Cc1cc(nc(c....
49 4D3N - SK6 C22 H23 N5 Cc1cc(nc(c....
50 4D3U - RFQ C24 H21 N4 O2 S2 [H]/N=C(/c....
51 4UGN - H49 C17 H22 N4 S c1cc(cc(c1....
52 5G67 - M87 C18 H18 F N3 c1cc(cc(c1....
53 5G6Q - TUE C17 H16 N4 O C=NCc1cc(c....
54 4UGX - 5H4 C22 H24 F N3 S [H]/N=C(c1....
55 4D3M - IVU C24 H27 N5 Cc1cc(nc(c....
56 4UGJ - H4B C9 H15 N5 O3 C[C@@H]([C....
57 2FC1 - HBI C9 H13 N5 O3 C[C@@H]([C....
58 5G6P - 8VJ C19 H21 N3 O CN(C)Cc1cc....
59 4UGO - 1QF C27 H29 N5 S2 [H]/N=C(c1....
60 5G6G - H8B C18 H19 N3 O CNCc1ccccc....
61 4D7H - M46 C20 H22 F N3 c1cc(cc(c1....
62 4UQS - INE C7 H4 Br N3 O2 c1cc2c(c(c....
63 5G68 - ML6 C19 H20 F N3 c1cc(cc(c1....
64 1M7Z - THG C19 H23 N7 O6 c1cc(ccc1C....
65 4UGB - QJ7 C21 H23 F N4 O Cc1cc(nc(c....
66 4UGD - Q14 C18 H27 N5 O2 Cc1cc(nc(c....
67 5G6I - H4B C9 H15 N5 O3 C[C@@H]([C....
68 4D3T - RFQ C24 H21 N4 O2 S2 [H]/N=C(/c....
69 5G65 - 2AQ C9 H8 N2 c1ccc2c(c1....
70 5G6H - H4B C9 H15 N5 O3 C[C@@H]([C....
71 4UGI - SKO C17 H25 N5 Cc1cc(nc(c....
72 4LWA Kd = 1.1 uM Q13 C18 H27 N5 O2 Cc1cc(nc(c....
73 4UGU - PQW C27 H27 N5 O2 S2 [H]/N=C(/c....
70% Homology Family (73)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 5G6E - H4B C9 H15 N5 O3 C[C@@H]([C....
2 4UG9 - 1EW C25 H33 N5 Cc1cc(nc(c....
3 4UGH - H4B C9 H15 N5 O3 C[C@@H]([C....
4 2FBZ - HAR C6 H14 N4 O3 C(C[C@@H](....
5 5G6B - M48 C19 H20 F N3 c1cc(cc(c1....
6 4D3V - RFQ C24 H21 N4 O2 S2 [H]/N=C(/c....
7 5G6N - 8VJ C19 H21 N3 O CN(C)Cc1cc....
8 4UG5 - XFK C21 H25 N5 Cc1cc(nc(c....
9 4UGR - 6E5 C29 H31 N5 O2 S2 [H]/N=C(/c....
10 5G6K - M94 C19 H21 N3 O CNCCc1cccc....
11 4UG8 - HW1 C22 H33 N5 O Cc1cc(nc(c....
12 4UGG - S5D C22 H27 N5 Cc1cc(nc(c....
13 4D7I - 0GD C21 H22 F N3 Cc1cc(nc(c....
14 5G6O - 8VJ C19 H21 N3 O CN(C)Cc1cc....
15 4UGQ - 7LN C27 H29 N5 O2 S2 c1cc(cc(c1....
16 4UGW - HW1 C22 H33 N5 O Cc1cc(nc(c....
17 5G6F - 2SN C19 H22 N4 CN(C)Cc1cc....
18 5G6L - XEB C18 H18 Cl N3 O CNCc1cc(cc....
19 5G69 - H4B C9 H15 N5 O3 C[C@@H]([C....
20 4UGS - H36 C24 H22 N4 O2 S2 [H]/N=C(Nc....
21 5G6C - H4B C9 H15 N5 O3 C[C@@H]([C....
22 4UGC - 1Q6 C17 H25 N5 O2 Cc1cc(nc(c....
23 4UGE - H4B C9 H15 N5 O3 C[C@@H]([C....
24 4D3K - 12S C25 H33 N5 Cc1cc(nc(c....
25 4UG7 - 1EV C23 H25 N5 Cc1cc(nc(c....
26 4UGT - UGT C16 H19 N3 O S c1cc(cc(c1....
27 4UGF - Q16 C19 H27 N5 O2 Cc1cc(nc(c....
28 4LWB Kd = 4.4 uM QJ8 C19 H27 N5 O2 Cc1cc(nc(c....
29 4UG6 - H4B C9 H15 N5 O3 C[C@@H]([C....
30 5G6D - JHT C19 H22 N4 CN(C)c1ccc....
31 4D7J - 0GD C21 H22 F N3 Cc1cc(nc(c....
32 4UGY - H4B C9 H15 N5 O3 C[C@@H]([C....
33 5G6A - H4B C9 H15 N5 O3 C[C@@H]([C....
34 1M7V - THG C19 H23 N7 O6 c1cc(ccc1C....
35 2FC2 - HBI C9 H13 N5 O3 C[C@@H]([C....
36 4D3J - XFN C22 H27 N5 Cc1cc(nc(c....
37 5G6M - 9M9 C17 H17 N3 O c1cc(cc(c1....
38 4UQR - H4B C9 H15 N5 O3 C[C@@H]([C....
39 4UGL - S90 C20 H27 F N4 Cc1cc(nc(c....
40 4UGM - H4B C9 H15 N5 O3 C[C@@H]([C....
41 4D3O - S97 C24 H27 N5 Cc1cc(nc(c....
42 4UGA - Q05 C22 H24 F N3 O Cc1cc(nc(c....
43 5G6J - M94 C19 H21 N3 O CNCCc1cccc....
44 4UGP - H4B C9 H15 N5 O3 C[C@@H]([C....
45 4UGV - H4B C9 H15 N5 O3 C[C@@H]([C....
46 5G66 - M5K C10 H10 N2 Cc1cc(nc2c....
47 4D3I - 1ET C23 H29 N5 Cc1cc(nc(c....
48 4UGK - 7S9 C17 H24 N4 Cc1cc(nc(c....
49 4D3N - SK6 C22 H23 N5 Cc1cc(nc(c....
50 4D3U - RFQ C24 H21 N4 O2 S2 [H]/N=C(/c....
51 4UGN - H49 C17 H22 N4 S c1cc(cc(c1....
52 5G67 - M87 C18 H18 F N3 c1cc(cc(c1....
53 5G6Q - TUE C17 H16 N4 O C=NCc1cc(c....
54 4UGX - 5H4 C22 H24 F N3 S [H]/N=C(c1....
55 4D3M - IVU C24 H27 N5 Cc1cc(nc(c....
56 4UGJ - H4B C9 H15 N5 O3 C[C@@H]([C....
57 2FC1 - HBI C9 H13 N5 O3 C[C@@H]([C....
58 5G6P - 8VJ C19 H21 N3 O CN(C)Cc1cc....
59 4UGO - 1QF C27 H29 N5 S2 [H]/N=C(c1....
60 5G6G - H8B C18 H19 N3 O CNCc1ccccc....
61 4D7H - M46 C20 H22 F N3 c1cc(cc(c1....
62 4UQS - INE C7 H4 Br N3 O2 c1cc2c(c(c....
63 5G68 - ML6 C19 H20 F N3 c1cc(cc(c1....
64 1M7Z - THG C19 H23 N7 O6 c1cc(ccc1C....
65 4UGB - QJ7 C21 H23 F N4 O Cc1cc(nc(c....
66 4UGD - Q14 C18 H27 N5 O2 Cc1cc(nc(c....
67 5G6I - H4B C9 H15 N5 O3 C[C@@H]([C....
68 4D3T - RFQ C24 H21 N4 O2 S2 [H]/N=C(/c....
69 5G65 - 2AQ C9 H8 N2 c1ccc2c(c1....
70 5G6H - H4B C9 H15 N5 O3 C[C@@H]([C....
71 4UGI - SKO C17 H25 N5 Cc1cc(nc(c....
72 4LWA Kd = 1.1 uM Q13 C18 H27 N5 O2 Cc1cc(nc(c....
73 4UGU - PQW C27 H27 N5 O2 S2 [H]/N=C(/c....
50% Homology Family (74)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 5G6E - H4B C9 H15 N5 O3 C[C@@H]([C....
2 4UG9 - 1EW C25 H33 N5 Cc1cc(nc(c....
3 4UGH - H4B C9 H15 N5 O3 C[C@@H]([C....
4 2FBZ - HAR C6 H14 N4 O3 C(C[C@@H](....
5 5G6B - M48 C19 H20 F N3 c1cc(cc(c1....
6 4D3V - RFQ C24 H21 N4 O2 S2 [H]/N=C(/c....
7 5G6N - 8VJ C19 H21 N3 O CN(C)Cc1cc....
8 4UG5 - XFK C21 H25 N5 Cc1cc(nc(c....
9 4UGR - 6E5 C29 H31 N5 O2 S2 [H]/N=C(/c....
10 5G6K - M94 C19 H21 N3 O CNCCc1cccc....
11 4UG8 - HW1 C22 H33 N5 O Cc1cc(nc(c....
12 4UGG - S5D C22 H27 N5 Cc1cc(nc(c....
13 4D7I - 0GD C21 H22 F N3 Cc1cc(nc(c....
14 5G6O - 8VJ C19 H21 N3 O CN(C)Cc1cc....
15 4UGQ - 7LN C27 H29 N5 O2 S2 c1cc(cc(c1....
16 4UGW - HW1 C22 H33 N5 O Cc1cc(nc(c....
17 5G6F - 2SN C19 H22 N4 CN(C)Cc1cc....
18 5G6L - XEB C18 H18 Cl N3 O CNCc1cc(cc....
19 5G69 - H4B C9 H15 N5 O3 C[C@@H]([C....
20 4UGS - H36 C24 H22 N4 O2 S2 [H]/N=C(Nc....
21 5G6C - H4B C9 H15 N5 O3 C[C@@H]([C....
22 4UGC - 1Q6 C17 H25 N5 O2 Cc1cc(nc(c....
23 4UGE - H4B C9 H15 N5 O3 C[C@@H]([C....
24 4D3K - 12S C25 H33 N5 Cc1cc(nc(c....
25 4UG7 - 1EV C23 H25 N5 Cc1cc(nc(c....
26 4UGT - UGT C16 H19 N3 O S c1cc(cc(c1....
27 4UGF - Q16 C19 H27 N5 O2 Cc1cc(nc(c....
28 4LWB Kd = 4.4 uM QJ8 C19 H27 N5 O2 Cc1cc(nc(c....
29 4UG6 - H4B C9 H15 N5 O3 C[C@@H]([C....
30 5G6D - JHT C19 H22 N4 CN(C)c1ccc....
31 4D7J - 0GD C21 H22 F N3 Cc1cc(nc(c....
32 4UGY - H4B C9 H15 N5 O3 C[C@@H]([C....
33 5G6A - H4B C9 H15 N5 O3 C[C@@H]([C....
34 1M7V - THG C19 H23 N7 O6 c1cc(ccc1C....
35 2FC2 - HBI C9 H13 N5 O3 C[C@@H]([C....
36 4D3J - XFN C22 H27 N5 Cc1cc(nc(c....
37 5G6M - 9M9 C17 H17 N3 O c1cc(cc(c1....
38 4UQR - H4B C9 H15 N5 O3 C[C@@H]([C....
39 4UGL - S90 C20 H27 F N4 Cc1cc(nc(c....
40 4UGM - H4B C9 H15 N5 O3 C[C@@H]([C....
41 4D3O - S97 C24 H27 N5 Cc1cc(nc(c....
42 4UGA - Q05 C22 H24 F N3 O Cc1cc(nc(c....
43 5G6J - M94 C19 H21 N3 O CNCCc1cccc....
44 4UGP - H4B C9 H15 N5 O3 C[C@@H]([C....
45 4UGV - H4B C9 H15 N5 O3 C[C@@H]([C....
46 5G66 - M5K C10 H10 N2 Cc1cc(nc2c....
47 4D3I - 1ET C23 H29 N5 Cc1cc(nc(c....
48 4UGK - 7S9 C17 H24 N4 Cc1cc(nc(c....
49 4D3N - SK6 C22 H23 N5 Cc1cc(nc(c....
50 4D3U - RFQ C24 H21 N4 O2 S2 [H]/N=C(/c....
51 4UGN - H49 C17 H22 N4 S c1cc(cc(c1....
52 5G67 - M87 C18 H18 F N3 c1cc(cc(c1....
53 5G6Q - TUE C17 H16 N4 O C=NCc1cc(c....
54 4UGX - 5H4 C22 H24 F N3 S [H]/N=C(c1....
55 4D3M - IVU C24 H27 N5 Cc1cc(nc(c....
56 4UGJ - H4B C9 H15 N5 O3 C[C@@H]([C....
57 2FC1 - HBI C9 H13 N5 O3 C[C@@H]([C....
58 5G6P - 8VJ C19 H21 N3 O CN(C)Cc1cc....
59 4UGO - 1QF C27 H29 N5 S2 [H]/N=C(c1....
60 5G6G - H8B C18 H19 N3 O CNCc1ccccc....
61 4D7H - M46 C20 H22 F N3 c1cc(cc(c1....
62 4UQS - INE C7 H4 Br N3 O2 c1cc2c(c(c....
63 5G68 - ML6 C19 H20 F N3 c1cc(cc(c1....
64 1M7Z - THG C19 H23 N7 O6 c1cc(ccc1C....
65 4UGB - QJ7 C21 H23 F N4 O Cc1cc(nc(c....
66 4UGD - Q14 C18 H27 N5 O2 Cc1cc(nc(c....
67 5G6I - H4B C9 H15 N5 O3 C[C@@H]([C....
68 4D3T - RFQ C24 H21 N4 O2 S2 [H]/N=C(/c....
69 5G65 - 2AQ C9 H8 N2 c1ccc2c(c1....
70 5G6H - H4B C9 H15 N5 O3 C[C@@H]([C....
71 4UGI - SKO C17 H25 N5 Cc1cc(nc(c....
72 4LWA Kd = 1.1 uM Q13 C18 H27 N5 O2 Cc1cc(nc(c....
73 4UGU - PQW C27 H27 N5 O2 S2 [H]/N=C(/c....
74 1MJT - ITU C3 H8 N2 S CCSC(=N)N
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: M94; Similar ligands found: 18
No: Ligand ECFP6 Tc MDL keys Tc
1 M94 1 1
2 M85 0.736111 0.906977
3 6M8 0.72973 0.833333
4 9M9 0.7 0.813953
5 7M3 0.675676 0.755102
6 XEB 0.575 0.795918
7 8J4 0.555556 0.829787
8 8EV 0.547619 0.847826
9 8VJ 0.525641 0.770833
10 H8B 0.506024 0.829787
11 TUE 0.488095 0.693878
12 M48 0.45679 0.64
13 M68 0.45679 0.64
14 M87 0.435294 0.666667
15 8J1 0.426966 0.866667
16 M46 0.420455 0.627451
17 M7K 0.418605 0.666667
18 ML6 0.4 0.627451
Similar Ligands (3D)
Ligand no: 1; Ligand: M94; Similar ligands found: 17
No: Ligand Similarity coefficient
1 2SN 0.9541
2 8J7 0.9315
3 8F1 0.8980
4 8EY 0.8951
5 8F7 0.8946
6 8FD 0.8939
7 M4R 0.8881
8 DN3 0.8828
9 0J6 0.8782
10 1C6 0.8725
11 KYY 0.8723
12 5WD 0.8717
13 DN6 0.8708
14 RC4 0.8678
15 J8Y 0.8591
16 8E3 0.8556
17 XH8 0.8538
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4LWA; Ligand: Q13; 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: 4lwa.bio1) has 58 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4LWA; Ligand: Q13; 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: 4lwa.bio2) has 58 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 4LWA; Ligand: Q13; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 4lwa.bio2) has 58 residues
No: Leader PDB Ligand Sequence Similarity
APoc FAQ
Feedback