Receptor
PDB id Resolution Class Description Source Keywords
5F27 1.68 Å NON-ENZYME: TRANSCRIPT_TRANSLATE STRUCTURE OF TRANSCRIPTIONAL REGULATORY REPRESSOR PROTEIN - MYCOBACTERIUM TUBERCULOSIS IN COMPLEX WITH COMPOUND 2 AT 1.R ESOLUTION MYCOBACTERIUM TUBERCULOSIS ETHR TRANSCRIPTION REPRESSOR MYCOBACTERIUM TUBERCULOSIS
Ref.: A FRAGMENT MERGING APPROACH TOWARDS THE DEVELOPMENT MOLECULE INHIBITORS OF MYCOBACTERIUM TUBERCULOSIS E USE AS ETHIONAMIDE BOOSTERS. ORG.BIOMOL.CHEM. V. 14 2318 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
5TT A:301;
A:302;
Valid;
Valid;
none;
none;
submit data
204.311 C13 H20 N2 CNCc1...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4M3B 2 Å NON-ENZYME: TRANSCRIPT_TRANSLATE RAPID AND EFFICIENT DESIGN OF NEW INHIBITORS OF MYCOBACTERIU TUBERCULOSIS TRANSCRIPTIONAL REPRESSOR ETHR USING FRAGMENT M ERGING AND LINKING APPROACHES MYCOBACTERIUM TUBERCULOSIS HELIX-TURN-HELIX DNA BINDING PROTEIN TETR-FAMILY TRANSCRIPREGULATORY REPRESSOR INHIBITOR TRANSCRIPTION REPRESSOR-INCOMPLEX
Ref.: LIGAND EFFICIENCY DRIVEN DESIGN OF NEW INHIBITORS O MYCOBACTERIUM TUBERCULOSIS TRANSCRIPTIONAL REPRESSO USING FRAGMENT GROWING, MERGING, AND LINKING APPROA J.MED.CHEM. V. 57 4876 2014
Members (66)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 308 families.
1 5J1U - P93 C10 H14 N2 O2 c1cocc1CNC....
2 5MYT - ZQC C16 H13 N3 O S2 CSc1ccc(cc....
3 3SFI ic50 = 0.4 uM 3SF C15 H17 F3 N4 O2 S c1csc(n1)c....
4 3Q0W - LL5 C16 H22 N4 O2 S CC(C)[C@@H....
5 6HO0 - GFK C19 H19 F3 N4 O3 S COc1ccc2c(....
6 4M3E ic50 = 0.56 uM 2B3 C17 H20 F3 N3 O3 S2 CCCS(=O)(=....
7 1U9N - CNS C24 H48 O2 CCCCCCCCCC....
8 5MYS ic50 = 50 uM YP6 C16 H12 F N3 O2 S c1ccnc(c1)....
9 6HOF - GJ8 C20 H18 F3 N3 O3 S2 c1ccc(cc1)....
10 5F08 Kd = 3 uM 5TG C25 H39 N3 O3 CC(C)(C)OC....
11 5MYL ic50 = 9.9 uM Q2N C16 H12 F N3 O S c1ccnc(c1)....
12 6HOA - GGN C21 H20 F3 N3 O S CCCc1cc(cc....
13 3O8G ic50 = 7.4 uM O8G C13 H14 N6 O2 S c1cc(sc1)c....
14 5F0C - 5TE C19 H28 N2 O c1cc(cc(c1....
15 6HO8 - GG8 C9 H10 F3 N O2 S c1ccc(cc1)....
16 5IOY Kd = 6 uM 6C5 C11 H20 N2 O C1CCC(C1)C....
17 5F1J Kd = 12 uM 5TO C12 H21 N O C1CCC(C1)C....
18 5F27 - 5TT C13 H20 N2 CNCc1ccc(c....
19 5MYR ic50 = 22 uM UDY C15 H9 F N4 S2 c1ccnc(c1)....
20 6HO5 - GH8 C30 H32 N2 O3 CC(C)N1CCC....
21 5MYM ic50 = 3.9 uM HYV C24 H29 N5 O S c1ccc(cc1)....
22 5NJ0 - 8YW C16 H14 N2 O6 c1cc(ccc1[....
23 5NIZ - 8YT C17 H24 N2 O3 C[C@@H]1C[....
24 5J3L Kd = 16 uM 6FR C11 H21 N O2 S C1CCC(C1)C....
25 6HO2 - GHN C16 H17 F3 N2 O4 S2 CCOC(=O)Cc....
26 4M3G ic50 = 0.55 uM 2G1 C13 H13 F3 N2 O2 S2 Cc1nc(cs1)....
27 6R1P - JPH C17 H17 N5 O3 CC1=CC(=O)....
28 6HOC - GJE C10 H9 F3 N4 O c1cc(ccc1C....
29 3O8H ic50 = 580 nM O8H C22 H22 I N7 O4 S2 c1cc(sc1)c....
30 5MXK ic50 = 150 uM ZHA C12 H13 N O2 CC(=O)Nc1c....
31 5IOZ Kd = 11 uM 6C4 C12 H21 N O C1CCC(C1)C....
32 6HOB - GJ5 C17 H19 F3 N2 O S CC(C)Cc1nc....
33 6HNX - GFZ C29 H30 N2 O3 CC(C)N1CCC....
34 6HO7 - GHQ C10 H10 F3 N O c1ccc(cc1)....
35 5EZH Kd = 24 uM 841 C16 H24 N4 O c1ccnc(c1)....
36 5MWO ic50 = 0.19 mM J6W C10 H10 O S Cc1ccc2c(c....
37 5EYR Kd = 5 uM 5T0 C20 H31 N3 O CNCc1ccc(c....
38 6HO4 - GFQ C19 H23 F3 N2 O S CC(C)CCCc1....
39 3G1O ic50 = 38 uM RF1 C16 H21 N3 O3 S CC(C)(C)OC....
40 5NIO - 8YH C11 H22 N2 O CCCCNC(=O)....
41 6HO1 - GFW C18 H24 N2 O4 S2 CCOC(=O)Cc....
42 5F0H ic50 = 33 uM 5TC C27 H34 N4 O c1cc(ccc1C....
43 4M3D ic50 = 3.9 uM 2H2 C19 H17 F3 N2 O3 S c1ccc(cc1)....
44 5J1R Kd = 22 uM 6FG C11 H15 N O2 c1cocc1CCC....
45 6HOE - GH2 C17 H17 F3 N2 O3 S CCOC(=O)Cc....
46 3SDG ic50 = 2.8 uM 3SE C14 H15 F3 N4 O2 S c1csc(n1)c....
47 6HOD - GHK C15 H14 N2 O4 S2 c1ccc(cc1)....
48 6HNZ - GH5 C17 H18 F3 N3 O2 c1ccc(cc1)....
49 6HO9 - GHB C16 H19 F3 N4 O CC(C)Cc1cn....
50 4DW6 - 0MN C22 H18 N2 O3 S COc1cccc(c....
51 3G1L - RF2 C14 H10 F N3 c1ccc(cc1)....
52 5IP6 - 6C9 C10 H18 N2 O2 C1CCN(C1)C....
53 5MXV ic50 = 12 uM K3T C12 H8 Cl F N2 O S2 c1cc2c(cc1....
54 5IPA Kd = 20 uM 6C8 C11 H13 N O2 c1cocc1/C=....
55 5NIM - 8YE C14 H16 N4 O3 CCCc1cc(no....
56 6HO6 - GGK C13 H15 F3 N2 O4 S2 CS(=O)(=O)....
57 5F0F Kd = 1 uM 5TD C19 H25 N3 O c1cc(ccc1C....
58 5MYW - WCU C13 H12 N2 O2 c1ccc(c(c1....
59 5MYN ic50 = 30 uM ZUF C13 H9 Cl N4 S c1ccnc(c1)....
60 6HO3 - GJ2 C18 H17 F3 N2 O4 S2 c1ccc(cc1)....
61 4M3F ic50 = 4.9 uM 2D1 C15 H20 N2 O2 S2 Cc1nc(cs1)....
62 5EZG Kd = 12 uM 5T4 C15 H23 N5 O c1cnc(nc1)....
63 4M3B ic50 = 0.4 uM 2B2 C14 H13 F3 N2 O S Cc1nc(cs1)....
64 3G1M ic50 = 0.522 uM RF3 C17 H17 N3 O2 S2 c1cc(sc1)C....
65 3TP0 - FO5 C14 H14 N4 O2 S c1cc(sc1)c....
66 6R1S - JPK C21 H24 N4 O3 Cc1cccc(c1....
70% Homology Family (66)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 266 families.
1 5J1U - P93 C10 H14 N2 O2 c1cocc1CNC....
2 5MYT - ZQC C16 H13 N3 O S2 CSc1ccc(cc....
3 3SFI ic50 = 0.4 uM 3SF C15 H17 F3 N4 O2 S c1csc(n1)c....
4 3Q0W - LL5 C16 H22 N4 O2 S CC(C)[C@@H....
5 6HO0 - GFK C19 H19 F3 N4 O3 S COc1ccc2c(....
6 4M3E ic50 = 0.56 uM 2B3 C17 H20 F3 N3 O3 S2 CCCS(=O)(=....
7 1U9N - CNS C24 H48 O2 CCCCCCCCCC....
8 5MYS ic50 = 50 uM YP6 C16 H12 F N3 O2 S c1ccnc(c1)....
9 6HOF - GJ8 C20 H18 F3 N3 O3 S2 c1ccc(cc1)....
10 5F08 Kd = 3 uM 5TG C25 H39 N3 O3 CC(C)(C)OC....
11 5MYL ic50 = 9.9 uM Q2N C16 H12 F N3 O S c1ccnc(c1)....
12 6HOA - GGN C21 H20 F3 N3 O S CCCc1cc(cc....
13 3O8G ic50 = 7.4 uM O8G C13 H14 N6 O2 S c1cc(sc1)c....
14 5F0C - 5TE C19 H28 N2 O c1cc(cc(c1....
15 6HO8 - GG8 C9 H10 F3 N O2 S c1ccc(cc1)....
16 5IOY Kd = 6 uM 6C5 C11 H20 N2 O C1CCC(C1)C....
17 5F1J Kd = 12 uM 5TO C12 H21 N O C1CCC(C1)C....
18 5F27 - 5TT C13 H20 N2 CNCc1ccc(c....
19 5MYR ic50 = 22 uM UDY C15 H9 F N4 S2 c1ccnc(c1)....
20 6HO5 - GH8 C30 H32 N2 O3 CC(C)N1CCC....
21 5MYM ic50 = 3.9 uM HYV C24 H29 N5 O S c1ccc(cc1)....
22 5NJ0 - 8YW C16 H14 N2 O6 c1cc(ccc1[....
23 5NIZ - 8YT C17 H24 N2 O3 C[C@@H]1C[....
24 5J3L Kd = 16 uM 6FR C11 H21 N O2 S C1CCC(C1)C....
25 6HO2 - GHN C16 H17 F3 N2 O4 S2 CCOC(=O)Cc....
26 4M3G ic50 = 0.55 uM 2G1 C13 H13 F3 N2 O2 S2 Cc1nc(cs1)....
27 6R1P - JPH C17 H17 N5 O3 CC1=CC(=O)....
28 6HOC - GJE C10 H9 F3 N4 O c1cc(ccc1C....
29 3O8H ic50 = 580 nM O8H C22 H22 I N7 O4 S2 c1cc(sc1)c....
30 5MXK ic50 = 150 uM ZHA C12 H13 N O2 CC(=O)Nc1c....
31 5IOZ Kd = 11 uM 6C4 C12 H21 N O C1CCC(C1)C....
32 6HOB - GJ5 C17 H19 F3 N2 O S CC(C)Cc1nc....
33 6HNX - GFZ C29 H30 N2 O3 CC(C)N1CCC....
34 6HO7 - GHQ C10 H10 F3 N O c1ccc(cc1)....
35 5EZH Kd = 24 uM 841 C16 H24 N4 O c1ccnc(c1)....
36 5MWO ic50 = 0.19 mM J6W C10 H10 O S Cc1ccc2c(c....
37 5EYR Kd = 5 uM 5T0 C20 H31 N3 O CNCc1ccc(c....
38 6HO4 - GFQ C19 H23 F3 N2 O S CC(C)CCCc1....
39 3G1O ic50 = 38 uM RF1 C16 H21 N3 O3 S CC(C)(C)OC....
40 5NIO - 8YH C11 H22 N2 O CCCCNC(=O)....
41 6HO1 - GFW C18 H24 N2 O4 S2 CCOC(=O)Cc....
42 5F0H ic50 = 33 uM 5TC C27 H34 N4 O c1cc(ccc1C....
43 4M3D ic50 = 3.9 uM 2H2 C19 H17 F3 N2 O3 S c1ccc(cc1)....
44 5J1R Kd = 22 uM 6FG C11 H15 N O2 c1cocc1CCC....
45 6HOE - GH2 C17 H17 F3 N2 O3 S CCOC(=O)Cc....
46 3SDG ic50 = 2.8 uM 3SE C14 H15 F3 N4 O2 S c1csc(n1)c....
47 6HOD - GHK C15 H14 N2 O4 S2 c1ccc(cc1)....
48 6HNZ - GH5 C17 H18 F3 N3 O2 c1ccc(cc1)....
49 6HO9 - GHB C16 H19 F3 N4 O CC(C)Cc1cn....
50 4DW6 - 0MN C22 H18 N2 O3 S COc1cccc(c....
51 3G1L - RF2 C14 H10 F N3 c1ccc(cc1)....
52 5IP6 - 6C9 C10 H18 N2 O2 C1CCN(C1)C....
53 5MXV ic50 = 12 uM K3T C12 H8 Cl F N2 O S2 c1cc2c(cc1....
54 5IPA Kd = 20 uM 6C8 C11 H13 N O2 c1cocc1/C=....
55 5NIM - 8YE C14 H16 N4 O3 CCCc1cc(no....
56 6HO6 - GGK C13 H15 F3 N2 O4 S2 CS(=O)(=O)....
57 5F0F Kd = 1 uM 5TD C19 H25 N3 O c1cc(ccc1C....
58 5MYW - WCU C13 H12 N2 O2 c1ccc(c(c1....
59 5MYN ic50 = 30 uM ZUF C13 H9 Cl N4 S c1ccnc(c1)....
60 6HO3 - GJ2 C18 H17 F3 N2 O4 S2 c1ccc(cc1)....
61 4M3F ic50 = 4.9 uM 2D1 C15 H20 N2 O2 S2 Cc1nc(cs1)....
62 5EZG Kd = 12 uM 5T4 C15 H23 N5 O c1cnc(nc1)....
63 4M3B ic50 = 0.4 uM 2B2 C14 H13 F3 N2 O S Cc1nc(cs1)....
64 3G1M ic50 = 0.522 uM RF3 C17 H17 N3 O2 S2 c1cc(sc1)C....
65 3TP0 - FO5 C14 H14 N4 O2 S c1cc(sc1)c....
66 6R1S - JPK C21 H24 N4 O3 Cc1cccc(c1....
50% Homology Family (66)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 220 families.
1 5J1U - P93 C10 H14 N2 O2 c1cocc1CNC....
2 5MYT - ZQC C16 H13 N3 O S2 CSc1ccc(cc....
3 3SFI ic50 = 0.4 uM 3SF C15 H17 F3 N4 O2 S c1csc(n1)c....
4 3Q0W - LL5 C16 H22 N4 O2 S CC(C)[C@@H....
5 6HO0 - GFK C19 H19 F3 N4 O3 S COc1ccc2c(....
6 4M3E ic50 = 0.56 uM 2B3 C17 H20 F3 N3 O3 S2 CCCS(=O)(=....
7 1U9N - CNS C24 H48 O2 CCCCCCCCCC....
8 5MYS ic50 = 50 uM YP6 C16 H12 F N3 O2 S c1ccnc(c1)....
9 6HOF - GJ8 C20 H18 F3 N3 O3 S2 c1ccc(cc1)....
10 5F08 Kd = 3 uM 5TG C25 H39 N3 O3 CC(C)(C)OC....
11 5MYL ic50 = 9.9 uM Q2N C16 H12 F N3 O S c1ccnc(c1)....
12 6HOA - GGN C21 H20 F3 N3 O S CCCc1cc(cc....
13 3O8G ic50 = 7.4 uM O8G C13 H14 N6 O2 S c1cc(sc1)c....
14 5F0C - 5TE C19 H28 N2 O c1cc(cc(c1....
15 6HO8 - GG8 C9 H10 F3 N O2 S c1ccc(cc1)....
16 5IOY Kd = 6 uM 6C5 C11 H20 N2 O C1CCC(C1)C....
17 5F1J Kd = 12 uM 5TO C12 H21 N O C1CCC(C1)C....
18 5F27 - 5TT C13 H20 N2 CNCc1ccc(c....
19 5MYR ic50 = 22 uM UDY C15 H9 F N4 S2 c1ccnc(c1)....
20 6HO5 - GH8 C30 H32 N2 O3 CC(C)N1CCC....
21 5MYM ic50 = 3.9 uM HYV C24 H29 N5 O S c1ccc(cc1)....
22 5NJ0 - 8YW C16 H14 N2 O6 c1cc(ccc1[....
23 5NIZ - 8YT C17 H24 N2 O3 C[C@@H]1C[....
24 5J3L Kd = 16 uM 6FR C11 H21 N O2 S C1CCC(C1)C....
25 6HO2 - GHN C16 H17 F3 N2 O4 S2 CCOC(=O)Cc....
26 4M3G ic50 = 0.55 uM 2G1 C13 H13 F3 N2 O2 S2 Cc1nc(cs1)....
27 6R1P - JPH C17 H17 N5 O3 CC1=CC(=O)....
28 6HOC - GJE C10 H9 F3 N4 O c1cc(ccc1C....
29 3O8H ic50 = 580 nM O8H C22 H22 I N7 O4 S2 c1cc(sc1)c....
30 5MXK ic50 = 150 uM ZHA C12 H13 N O2 CC(=O)Nc1c....
31 5IOZ Kd = 11 uM 6C4 C12 H21 N O C1CCC(C1)C....
32 6HOB - GJ5 C17 H19 F3 N2 O S CC(C)Cc1nc....
33 6HNX - GFZ C29 H30 N2 O3 CC(C)N1CCC....
34 6HO7 - GHQ C10 H10 F3 N O c1ccc(cc1)....
35 5EZH Kd = 24 uM 841 C16 H24 N4 O c1ccnc(c1)....
36 5MWO ic50 = 0.19 mM J6W C10 H10 O S Cc1ccc2c(c....
37 5EYR Kd = 5 uM 5T0 C20 H31 N3 O CNCc1ccc(c....
38 6HO4 - GFQ C19 H23 F3 N2 O S CC(C)CCCc1....
39 3G1O ic50 = 38 uM RF1 C16 H21 N3 O3 S CC(C)(C)OC....
40 5NIO - 8YH C11 H22 N2 O CCCCNC(=O)....
41 6HO1 - GFW C18 H24 N2 O4 S2 CCOC(=O)Cc....
42 5F0H ic50 = 33 uM 5TC C27 H34 N4 O c1cc(ccc1C....
43 4M3D ic50 = 3.9 uM 2H2 C19 H17 F3 N2 O3 S c1ccc(cc1)....
44 5J1R Kd = 22 uM 6FG C11 H15 N O2 c1cocc1CCC....
45 6HOE - GH2 C17 H17 F3 N2 O3 S CCOC(=O)Cc....
46 3SDG ic50 = 2.8 uM 3SE C14 H15 F3 N4 O2 S c1csc(n1)c....
47 6HOD - GHK C15 H14 N2 O4 S2 c1ccc(cc1)....
48 6HNZ - GH5 C17 H18 F3 N3 O2 c1ccc(cc1)....
49 6HO9 - GHB C16 H19 F3 N4 O CC(C)Cc1cn....
50 4DW6 - 0MN C22 H18 N2 O3 S COc1cccc(c....
51 3G1L - RF2 C14 H10 F N3 c1ccc(cc1)....
52 5IP6 - 6C9 C10 H18 N2 O2 C1CCN(C1)C....
53 5MXV ic50 = 12 uM K3T C12 H8 Cl F N2 O S2 c1cc2c(cc1....
54 5IPA Kd = 20 uM 6C8 C11 H13 N O2 c1cocc1/C=....
55 5NIM - 8YE C14 H16 N4 O3 CCCc1cc(no....
56 6HO6 - GGK C13 H15 F3 N2 O4 S2 CS(=O)(=O)....
57 5F0F Kd = 1 uM 5TD C19 H25 N3 O c1cc(ccc1C....
58 5MYW - WCU C13 H12 N2 O2 c1ccc(c(c1....
59 5MYN ic50 = 30 uM ZUF C13 H9 Cl N4 S c1ccnc(c1)....
60 6HO3 - GJ2 C18 H17 F3 N2 O4 S2 c1ccc(cc1)....
61 4M3F ic50 = 4.9 uM 2D1 C15 H20 N2 O2 S2 Cc1nc(cs1)....
62 5EZG Kd = 12 uM 5T4 C15 H23 N5 O c1cnc(nc1)....
63 4M3B ic50 = 0.4 uM 2B2 C14 H13 F3 N2 O S Cc1nc(cs1)....
64 3G1M ic50 = 0.522 uM RF3 C17 H17 N3 O2 S2 c1cc(sc1)C....
65 3TP0 - FO5 C14 H14 N4 O2 S c1cc(sc1)c....
66 6R1S - JPK C21 H24 N4 O3 Cc1cccc(c1....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 5TT; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 5TT 1 1
2 5T0 0.47541 0.744681
Similar Ligands (3D)
Ligand no: 1; Ligand: 5TT; Similar ligands found: 501
No: Ligand Similarity coefficient
1 JAH 0.9726
2 RKN 0.9594
3 SWX 0.9546
4 80G 0.9533
5 613 0.9533
6 54E 0.9491
7 SYD 0.9480
8 A98 0.9472
9 L15 0.9466
10 2QC 0.9461
11 AWE 0.9448
12 0UL 0.9444
13 KLS 0.9443
14 6P3 0.9421
15 PQM 0.9412
16 AJG 0.9398
17 F4K 0.9396
18 0NJ 0.9392
19 SNV 0.9388
20 PQS 0.9379
21 AJ1 0.9374
22 M4N 0.9371
23 BFL 0.9342
24 A6Z 0.9341
25 8CC 0.9331
26 JA5 0.9329
27 FMQ 0.9323
28 3VS 0.9320
29 397 0.9316
30 P7V 0.9315
31 7KE 0.9310
32 JMG 0.9308
33 KLE 0.9307
34 1FE 0.9297
35 OLU 0.9294
36 LO1 0.9286
37 JBZ 0.9282
38 1A5 0.9282
39 GOE 0.9275
40 LR8 0.9275
41 72D 0.9266
42 WA1 0.9256
43 MMJ 0.9254
44 X6W 0.9253
45 NK5 0.9248
46 OQC 0.9245
47 N4E 0.9240
48 3VQ 0.9239
49 J2P 0.9236
50 6SD 0.9234
51 14N 0.9228
52 7EH 0.9219
53 FLP 0.9216
54 20N 0.9209
55 BP5 0.9199
56 4CF 0.9187
57 Y3L 0.9185
58 S0D 0.9183
59 120 0.9180
60 K7H 0.9175
61 HL6 0.9175
62 GLY GLY GLY 0.9172
63 FYR 0.9171
64 801 0.9169
65 121 0.9169
66 RA7 0.9169
67 C53 0.9169
68 GJG 0.9165
69 CR4 0.9165
70 A4N 0.9155
71 124 0.9154
72 1DR 0.9151
73 NDD 0.9151
74 A5Q 0.9149
75 S0A 0.9139
76 4FC 0.9138
77 ITE 0.9137
78 2PV 0.9130
79 B1J 0.9128
80 7FU 0.9127
81 EQW 0.9126
82 A7H 0.9124
83 A6W 0.9124
84 E3X 0.9124
85 EZL 0.9123
86 72E 0.9122
87 HNT 0.9120
88 ODK 0.9119
89 YI6 0.9117
90 G14 0.9112
91 A9B 0.9109
92 BMZ 0.9109
93 7EL 0.9101
94 IS2 0.9100
95 QIV 0.9100
96 2PK 0.9098
97 8D6 0.9097
98 9FH 0.9097
99 1EB 0.9096
100 1Q1 0.9096
101 HRM 0.9094
102 4HB 0.9093
103 C82 0.9092
104 SX2 0.9087
105 TID 0.9085
106 4AF 0.9084
107 KW7 0.9084
108 FBC 0.9084
109 6FB 0.9083
110 90G 0.9082
111 BX4 0.9077
112 ERZ 0.9074
113 PRL 0.9073
114 7N8 0.9073
115 XCG 0.9067
116 EES 0.9066
117 657 0.9065
118 ZTW 0.9063
119 ZZA 0.9061
120 S7V 0.9060
121 J1K 0.9058
122 BC5 0.9052
123 5NR 0.9048
124 MKN 0.9046
125 5O6 0.9045
126 1XS 0.9045
127 1OT 0.9042
128 I3E 0.9041
129 S7S 0.9038
130 LOT 0.9038
131 5H6 0.9037
132 GVY 0.9037
133 1OU 0.9035
134 2WU 0.9035
135 92G 0.9029
136 4UM 0.9028
137 S98 0.9027
138 H75 0.9026
139 D25 0.9022
140 HDI 0.9019
141 856 0.9017
142 RSV 0.9015
143 P4T 0.9013
144 VC3 0.9010
145 A4T 0.9010
146 CT0 0.9009
147 8YH 0.9008
148 BVA 0.9008
149 3VR 0.9007
150 CPZ 0.9004
151 28A 0.9001
152 LZ5 0.8999
153 27K 0.8994
154 GVI 0.8994
155 1KN 0.8993
156 D1G 0.8993
157 0DF 0.8992
158 PIQ 0.8991
159 UNJ 0.8991
160 FZM 0.8991
161 YE6 0.8990
162 D26 0.8986
163 4JE 0.8982
164 9FG 0.8979
165 YZ9 0.8978
166 EE8 0.8976
167 AES 0.8976
168 0NX 0.8973
169 TMG 0.8973
170 4I8 0.8972
171 D2G 0.8968
172 4FE 0.8967
173 X48 0.8966
174 F18 0.8963
175 NIF 0.8963
176 3K1 0.8963
177 BVS 0.8962
178 D9Z 0.8962
179 II4 0.8960
180 BP7 0.8959
181 3ZB 0.8959
182 50C 0.8958
183 U13 0.8957
184 F02 0.8957
185 92O 0.8957
186 2D2 0.8956
187 LC1 0.8955
188 9NB 0.8954
189 1V3 0.8953
190 7MW 0.8953
191 QBP 0.8952
192 5SJ 0.8952
193 IBP 0.8952
194 L1T 0.8952
195 5OR 0.8949
196 X0U 0.8949
197 A5H 0.8944
198 C0V 0.8944
199 QME 0.8943
200 8V8 0.8943
201 FHV 0.8943
202 7G2 0.8942
203 N9M 0.8940
204 363 0.8938
205 ENO 0.8934
206 NY4 0.8934
207 1V4 0.8933
208 TEF 0.8932
209 FCW 0.8929
210 KWV 0.8928
211 ZAR 0.8926
212 36Y 0.8924
213 RKY 0.8921
214 2J1 0.8918
215 SJK 0.8916
216 PH3 0.8916
217 K0G 0.8915
218 4BF 0.8914
219 5LA 0.8913
220 PHI 0.8912
221 BSU 0.8912
222 D8Q 0.8911
223 245 0.8909
224 795 0.8908
225 MSR 0.8906
226 SQV 0.8897
227 C1M 0.8894
228 A5E 0.8892
229 205 0.8888
230 6KT 0.8887
231 0LA 0.8887
232 4BY 0.8886
233 122 0.8885
234 SJR 0.8883
235 0OK 0.8882
236 4CN 0.8879
237 5S9 0.8878
238 789 0.8877
239 5VU 0.8876
240 6DH 0.8876
241 HC4 0.8876
242 3VX 0.8875
243 A5K 0.8874
244 NPS 0.8872
245 SOJ 0.8869
246 47V 0.8865
247 HXY 0.8865
248 CX6 0.8864
249 C4E 0.8864
250 0XR 0.8862
251 OSP 0.8862
252 7O4 0.8860
253 3W3 0.8859
254 3W6 0.8859
255 J38 0.8855
256 0OO 0.8851
257 4AU 0.8851
258 PPN 0.8851
259 5TU 0.8851
260 4BL 0.8851
261 TYR 0.8845
262 39R 0.8844
263 1HP 0.8842
264 6C4 0.8841
265 SNU 0.8841
266 4FP 0.8841
267 EUH 0.8840
268 1Q2 0.8840
269 802 0.8838
270 3N0 0.8838
271 26C 0.8838
272 RYV 0.8838
273 TFQ 0.8836
274 P81 0.8836
275 PB2 0.8835
276 M5A 0.8835
277 PQV 0.8834
278 HNK 0.8834
279 0ON 0.8832
280 CBE 0.8829
281 6MW 0.8829
282 Z21 0.8829
283 RCV 0.8828
284 1Z6 0.8824
285 L03 0.8822
286 23M 0.8820
287 JTK 0.8819
288 LR2 0.8818
289 WCU 0.8816
290 ZSP 0.8816
291 4BX 0.8815
292 JCZ 0.8815
293 ZHA 0.8814
294 REG 0.8814
295 PUE 0.8814
296 88L 0.8812
297 P4L 0.8811
298 KP2 0.8810
299 DTY 0.8809
300 7L4 0.8806
301 2FX 0.8806
302 6T5 0.8806
303 TPM 0.8805
304 JTE 0.8805
305 51Y 0.8802
306 68B 0.8802
307 MR4 0.8802
308 RYY 0.8801
309 E7S 0.8799
310 A18 0.8798
311 NPX 0.8797
312 5WK 0.8795
313 3MI 0.8795
314 2P3 0.8795
315 0K7 0.8793
316 4ZF 0.8793
317 VUP 0.8791
318 2JX 0.8790
319 N91 0.8789
320 Q8G 0.8789
321 5TO 0.8787
322 A05 0.8785
323 ZYX 0.8783
324 DVQ 0.8781
325 5GV 0.8780
326 2O8 0.8780
327 6H2 0.8777
328 UA5 0.8772
329 3S9 0.8772
330 6DQ 0.8771
331 3W8 0.8770
332 PFF 0.8770
333 7ZO 0.8770
334 47X 0.8770
335 250 0.8769
336 AVX 0.8769
337 GB5 0.8768
338 H4B 0.8767
339 ZRK 0.8765
340 5ER 0.8765
341 5E5 0.8764
342 0SY 0.8764
343 EG0 0.8760
344 EEK 0.8759
345 JFS 0.8759
346 TBJ 0.8759
347 S0W 0.8756
348 3SU 0.8755
349 L2K 0.8752
350 BQ2 0.8751
351 9JT 0.8751
352 G1L 0.8750
353 5OO 0.8748
354 HNH 0.8745
355 FTV 0.8744
356 Q0K 0.8744
357 RF2 0.8743
358 B15 0.8741
359 HX4 0.8740
360 TZF 0.8739
361 90M 0.8739
362 WV7 0.8738
363 K80 0.8733
364 6ZX 0.8732
365 Z13 0.8731
366 KF5 0.8731
367 MR6 0.8730
368 4NP 0.8725
369 492 0.8725
370 MR5 0.8723
371 C5F 0.8722
372 VD9 0.8721
373 833 0.8720
374 TYC 0.8720
375 52F 0.8719
376 86L 0.8718
377 6C5 0.8717
378 PTR 0.8716
379 6FG 0.8716
380 Z3R 0.8715
381 3CX 0.8714
382 CK2 0.8713
383 K82 0.8712
384 ST3 0.8711
385 FCD 0.8710
386 EUE 0.8706
387 KTJ 0.8705
388 BNL 0.8705
389 YIP 0.8705
390 T1N 0.8704
391 S0E 0.8704
392 E0O 0.8704
393 KMY 0.8702
394 S45 0.8701
395 1FD 0.8699
396 PCS 0.8697
397 BGU 0.8696
398 6QT 0.8696
399 I2E 0.8695
400 EI1 0.8695
401 HNL 0.8694
402 CFA 0.8694
403 109 0.8694
404 FF2 0.8693
405 M28 0.8692
406 EAE 0.8686
407 PTB 0.8686
408 GB4 0.8685
409 GO2 0.8685
410 ZEC 0.8684
411 HHB 0.8683
412 2L1 0.8682
413 SQ7 0.8681
414 4FF 0.8681
415 78Y 0.8680
416 PPY 0.8678
417 3R4 0.8677
418 EST 0.8676
419 BIH 0.8671
420 2GQ 0.8669
421 A8D 0.8668
422 8UY 0.8666
423 LJ3 0.8665
424 907 0.8665
425 0FR 0.8664
426 BIO 0.8664
427 4NR 0.8664
428 4MB 0.8663
429 LVP 0.8663
430 HBI 0.8662
431 HWD 0.8661
432 F40 0.8658
433 PNP 0.8658
434 OJD 0.8657
435 A5P 0.8657
436 334 0.8655
437 5B2 0.8655
438 P9E 0.8654
439 2UV 0.8653
440 CUE 0.8652
441 IQW 0.8647
442 2Q0 0.8647
443 CXH 0.8645
444 7G0 0.8641
445 9KZ 0.8639
446 ALE 0.8638
447 AP6 0.8637
448 20D 0.8637
449 EQU 0.8635
450 1V1 0.8634
451 4V2 0.8631
452 6PG 0.8631
453 ZEA 0.8630
454 A7N 0.8630
455 1BW 0.8628
456 M83 0.8627
457 TJM 0.8627
458 CIU 0.8626
459 VGV 0.8620
460 M78 0.8616
461 Z94 0.8616
462 DFL 0.8616
463 RES 0.8615
464 VJJ 0.8613
465 DDU 0.8612
466 ESJ 0.8612
467 HPP 0.8611
468 Q8D 0.8609
469 6C8 0.8602
470 DAH 0.8599
471 TCC 0.8597
472 GF4 0.8596
473 5RP 0.8593
474 EZ1 0.8592
475 S7D 0.8591
476 272 0.8586
477 H2B 0.8585
478 JL7 0.8582
479 VFJ 0.8582
480 7FZ 0.8576
481 11X 0.8573
482 S8P 0.8573
483 72G 0.8571
484 1CE 0.8571
485 STL 0.8571
486 OA1 0.8570
487 4NS 0.8568
488 BHS 0.8568
489 WDW 0.8567
490 9R5 0.8567
491 HPK 0.8567
492 NFZ 0.8565
493 NEU 0.8552
494 B41 0.8552
495 Y4L 0.8551
496 2OX 0.8549
497 KLV 0.8544
498 MP5 0.8541
499 4AB 0.8533
500 TRP 0.8527
501 135 0.8517
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4M3B; Ligand: 2B2; Similar sites found with APoc: 1
This union binding pocket(no: 1) in the query (biounit: 4m3b.bio1) has 43 residues
No: Leader PDB Ligand Sequence Similarity
1 5LX9 OLB 5.40541
Pocket No.: 2; Query (leader) PDB : 4M3B; Ligand: 2B2; 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: 4m3b.bio1) has 43 residues
No: Leader PDB Ligand Sequence Similarity
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