Receptor
PDB id Resolution Class Description Source Keywords
5G6O 1.72 Å EC: 1.14.13.165 STRUCTURE OF BACILLUS SUBTILIS NITRIC OXIDE SYNTHASE IN COMP TWO MOLECULES OF 7-((4-(DIMETHYLAMINO)METHYL)PHENOXY)METHYL2 - AMINE 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
8VJ A:905;
A:904;
 Valid;
Valid;
 none;
none;
 submit data
307.39 C19 H21 N3 O CN(C)...
GOL A:906;
 Invalid;
 none;
 submit data
92.094 C3 H8 O3 C(C(C...
CL A:903;
 Invalid;
 none;
 submit data
35.453 Cl [Cl-]
HEM A:901;
 Part of Protein;
 none;
 submit data
616.487 C34 H32 Fe N4 O4 Cc1c2...
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: 8VJ; Similar ligands found: 14
No: Ligand ECFP6 Tc MDL keys Tc
1 8VJ 1 1
2 7M3 0.666667 0.976744
3 6M8 0.586667 0.933333
4 8J4 0.56 0.808511
5 9M9 0.549296 0.75
6 XEB 0.539474 0.74
7 M85 0.526316 0.840909
8 M94 0.525641 0.770833
9 8EV 0.5125 0.787234
10 TUE 0.506494 0.708333
11 H8B 0.468354 0.770833
12 2SN 0.4375 0.76087
13 9P1 0.413333 0.772727
14 P64 0.405063 0.708333
Similar Ligands (3D)
Ligand no: 1; Ligand: 8VJ; Similar ligands found: 70
No: Ligand Similarity coefficient
1 A46 0.9137
2 A6N 0.9119
3 EUB 0.9104
4 2ZT 0.9100
5 LS5 0.9072
6 KR5 0.9031
7 PT1 0.9015
8 JQF 0.8977
9 XH8 0.8974
10 P94 0.8962
11 AYX 0.8926
12 946 0.8901
13 BRN 0.8901
14 M87 0.8881
15 OU1 0.8875
16 8YW 0.8863
17 NXP 0.8854
18 JHT 0.8848
19 9FK 0.8833
20 9PC 0.8816
21 OBI 0.8815
22 M7K 0.8814
23 BAB 0.8796
24 UDY 0.8794
25 6DG 0.8792
26 78H 0.8779
27 20Y 0.8767
28 SU2 0.8767
29 2TH 0.8766
30 1C6 0.8760
31 OUP 0.8751
32 RF1 0.8750
33 4VL 0.8747
34 EWT 0.8741
35 18A 0.8740
36 9OG 0.8734
37 0J7 0.8733
38 2X1 0.8721
39 106 0.8720
40 FQN 0.8718
41 J2Q 0.8717
42 OUJ 0.8713
43 58Z 0.8711
44 OU7 0.8711
45 GKN 0.8705
46 LZ3 0.8702
47 21X 0.8699
48 Q2N 0.8690
49 L35 0.8683
50 8YT 0.8681
51 BAK 0.8679
52 M62 0.8679
53 16I 0.8665
54 J2W 0.8663
55 D6X 0.8662
56 OSG 0.8657
57 BQF 0.8651
58 9P4 0.8614
59 ML6 0.8610
60 LS1 0.8603
61 M68 0.8601
62 8J1 0.8599
63 M48 0.8587
64 PF2 0.8578
65 3SE 0.8576
66 BZH 0.8563
67 F83 0.8561
68 FO5 0.8547
69 QY1 0.8534
70 2WN 0.8516
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
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