Receptor
PDB id Resolution Class Description Source Keywords
5IP6 1.93 Å NON-ENZYME: TRANSCRIPT_TRANSLATE STRUCTURE OF TRANSCRIPTIONAL REGULATORY REPRESSOR PROTEIN - MYCOBACTERIUM TUBERCULOSIS IN COMPLEX WITH N-((TETRAHYDROFUM ETHYL)PYRROLIDINE-1-CARBOXAMIDE AT 1.93A RESOLUTION MYCOBACTERIUM TUBERCULOSIS (STRAIN ATCH37RA) ETHR TRANSCRIPTION REPRESOR BOOSTING EFFECT
Ref.: FRAGMENT-SIZED ETHR INHIBITORS EXHIBIT EXCEPTIONALL ETHIONAMIDE BOOSTING EFFECT IN WHOLE-CELL MYCOBACTE TUBERCULOSIS ASSAYS. ACS CHEM. BIOL. V. 12 1390 2017
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
6C9 A:301;
 Valid;
 none;
 submit data
198.262 C10 H18 N2 O2 C1CCN...
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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: 6C9; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 6C9 1 1
2 6C5 0.586957 0.844444
3 841 0.41791 0.709091
4 5T4 0.415385 0.696429
Similar Ligands (3D)
Ligand no: 1; Ligand: 6C9; Similar ligands found: 629
No: Ligand Similarity coefficient
1 P93 0.9755
2 6C8 0.9740
3 5TO 0.9737
4 6FG 0.9730
5 6C4 0.9704
6 HLP 0.9643
7 PZX 0.9540
8 0QA 0.9498
9 JGY 0.9460
10 OJD 0.9454
11 11X 0.9448
12 RDV 0.9420
13 JF5 0.9419
14 NFZ 0.9417
15 BZM 0.9382
16 4Z0 0.9377
17 0ON 0.9377
18 LZ5 0.9373
19 GHQ 0.9364
20 DTR 0.9363
21 68B 0.9361
22 5B2 0.9352
23 6FR 0.9343
24 C4E 0.9340
25 3IB 0.9338
26 TRP 0.9328
27 ZZA 0.9319
28 KPV 0.9296
29 XI7 0.9291
30 4AU 0.9290
31 0UL 0.9280
32 6DQ 0.9273
33 I2E 0.9273
34 D4G 0.9253
35 EYY 0.9246
36 S8P 0.9236
37 VM1 0.9234
38 G14 0.9227
39 IOS 0.9224
40 KLE 0.9224
41 3CX 0.9214
42 NK5 0.9203
43 S0B 0.9203
44 3IP 0.9201
45 4Z9 0.9197
46 5WN 0.9196
47 4Z1 0.9192
48 FY8 0.9192
49 1FE 0.9187
50 5FL 0.9186
51 6J5 0.9185
52 5PV 0.9184
53 9BF 0.9179
54 5E5 0.9177
55 PHQ DAL 0.9175
56 IOP 0.9174
57 6MW 0.9172
58 2P3 0.9160
59 H35 0.9158
60 PRO GLY 0.9157
61 4FP 0.9155
62 4ZD 0.9151
63 DAH 0.9149
64 L1T 0.9148
65 JCZ 0.9146
66 EXG 0.9144
67 833 0.9143
68 NAL 0.9140
69 363 0.9133
70 0DF 0.9132
71 5F8 0.9132
72 HH6 0.9129
73 GGB 0.9127
74 78U 0.9127
75 ARG 0.9125
76 DBE 0.9123
77 DHC 0.9121
78 C82 0.9118
79 KWB 0.9115
80 1PS 0.9112
81 0OM 0.9109
82 TPM 0.9107
83 5H6 0.9106
84 58X 0.9105
85 8CC 0.9101
86 PIQ 0.9100
87 HX8 0.9100
88 CTE 0.9098
89 2D2 0.9094
90 3IL 0.9094
91 LR2 0.9093
92 848 0.9092
93 MJW 0.9092
94 536 0.9092
95 EYJ 0.9091
96 4TB 0.9088
97 0K7 0.9087
98 TYR 0.9087
99 3VW 0.9085
100 D25 0.9085
101 3VQ 0.9084
102 4BX 0.9084
103 4OG 0.9077
104 FER 0.9076
105 M4N 0.9074
106 HA6 0.9071
107 RGP 0.9067
108 LEL 0.9067
109 1HP 0.9064
110 0A1 0.9057
111 4FF 0.9055
112 78Y 0.9054
113 1XS 0.9054
114 SYE 0.9053
115 LL1 0.9047
116 HPP 0.9046
117 Z70 0.9043
118 DTE 0.9043
119 BL0 0.9041
120 VJJ 0.9041
121 A9B 0.9041
122 LVP 0.9041
123 47V 0.9040
124 F40 0.9040
125 7L4 0.9039
126 2J3 0.9037
127 SB7 0.9034
128 7VY 0.9034
129 7ZO 0.9033
130 5F5 0.9031
131 FHV 0.9030
132 49P 0.9030
133 JX7 0.9028
134 TR7 0.9024
135 A5H 0.9024
136 9VQ 0.9024
137 S0F 0.9024
138 ZON 0.9022
139 EUH 0.9022
140 B5A 0.9021
141 BSA 0.9019
142 AZY 0.9016
143 NIY 0.9014
144 A6W 0.9013
145 4NP 0.9013
146 0MB 0.9012
147 ODK 0.9010
148 5LD 0.9009
149 E9P 0.9008
150 ZEA 0.9004
151 GNW 0.9004
152 TOH 0.9003
153 STV 0.9002
154 ENO 0.9001
155 9VZ 0.8999
156 BVS 0.8998
157 YIH 0.8997
158 ILO 0.8997
159 EQW 0.8995
160 A51 0.8995
161 LPA 0.8993
162 GJG 0.8993
163 531 0.8991
164 3SU 0.8985
165 D3G 0.8984
166 EYV 0.8984
167 3EB 0.8983
168 HRG 0.8983
169 0LO 0.8980
170 HXY 0.8980
171 TB8 0.8979
172 M5H 0.8978
173 Q06 0.8977
174 HSA 0.8977
175 AZM 0.8977
176 HAR 0.8976
177 HC4 0.8975
178 MKN 0.8974
179 5TZ 0.8972
180 OOG 0.8970
181 J4K 0.8970
182 7EH 0.8970
183 5C1 0.8970
184 TMG 0.8969
185 2FX 0.8968
186 MVH 0.8966
187 7O4 0.8965
188 LVD 0.8965
189 657 0.8965
190 2UD 0.8964
191 F63 0.8963
192 IQQ 0.8962
193 B41 0.8961
194 PPN 0.8961
195 FCW 0.8959
196 XCG 0.8956
197 SZA 0.8956
198 N9J 0.8955
199 1AJ 0.8953
200 5AD 0.8953
201 DTY 0.8952
202 S8G 0.8952
203 52F 0.8951
204 FCD 0.8951
205 DI9 0.8950
206 ITW 0.8949
207 D2G 0.8949
208 TCC 0.8947
209 0OY 0.8946
210 5O5 0.8945
211 795 0.8943
212 DXK 0.8943
213 PML 0.8942
214 12R 0.8942
215 5DS 0.8942
216 EMU 0.8940
217 Q4G 0.8939
218 PHQ ALA 0.8937
219 SZ7 0.8936
220 5RP 0.8935
221 37E 0.8930
222 SNJ 0.8930
223 4NS 0.8928
224 C0W 0.8927
225 IAC 0.8927
226 3TC 0.8925
227 ZIQ 0.8924
228 NMM 0.8923
229 IPJ 0.8922
230 DAR 0.8921
231 IAR 0.8921
232 3D3 0.8921
233 P81 0.8920
234 YE6 0.8918
235 N9M 0.8918
236 AVX 0.8917
237 3KJ 0.8916
238 XRX 0.8916
239 5SP 0.8915
240 XRS 0.8914
241 FZM 0.8914
242 LL2 0.8912
243 2QU 0.8912
244 GGG 0.8912
245 9JT 0.8912
246 CBE 0.8911
247 BB4 0.8910
248 DA2 0.8909
249 GO2 0.8908
250 U7E 0.8907
251 AJ1 0.8904
252 YOF 0.8904
253 AVA 0.8903
254 C53 0.8902
255 API 0.8902
256 G8V 0.8900
257 2GQ 0.8900
258 RCV 0.8900
259 GVA 0.8899
260 0NX 0.8898
261 EQA 0.8897
262 CIR 0.8896
263 26P 0.8896
264 LFQ 0.8896
265 WT2 0.8896
266 4JK 0.8896
267 WLH 0.8895
268 ZEZ 0.8894
269 AOY 0.8892
270 4TP 0.8892
271 A7Q 0.8891
272 XIF XYP 0.8889
273 2LW 0.8888
274 UN3 0.8888
275 IYR 0.8888
276 PNP 0.8887
277 PQT 0.8886
278 Y3L 0.8886
279 AUV 0.8886
280 7MW 0.8884
281 3D8 0.8884
282 AAN 0.8883
283 L5D 0.8883
284 LTN 0.8882
285 9F8 0.8881
286 3F4 0.8881
287 KYN 0.8880
288 D1G 0.8880
289 3C5 0.8879
290 D1Y 0.8878
291 M3L 0.8878
292 4G2 0.8878
293 HPX 0.8877
294 KLS 0.8877
295 AMR 0.8877
296 GB4 0.8875
297 R10 0.8875
298 22F 0.8874
299 SZ5 0.8874
300 WCU 0.8873
301 RSV 0.8871
302 K48 0.8870
303 S0D 0.8870
304 4EU 0.8869
305 C0H 0.8869
306 EGV 0.8869
307 9UL 0.8868
308 4DI 0.8868
309 5VU 0.8866
310 BQ2 0.8865
311 1V1 0.8865
312 JAH 0.8864
313 20D 0.8864
314 S46 0.8862
315 6N4 0.8861
316 AHC 0.8860
317 5OO 0.8860
318 ZZU 0.8859
319 MP5 0.8858
320 25F 0.8857
321 2JX 0.8857
322 DFL 0.8856
323 1Q4 0.8855
324 8D6 0.8855
325 AJG 0.8855
326 C9M 0.8854
327 NNH 0.8853
328 S1D 0.8851
329 NKI 0.8851
330 1V3 0.8849
331 F18 0.8847
332 GB5 0.8846
333 EWG 0.8844
334 492 0.8844
335 A73 0.8844
336 6H2 0.8843
337 1YO 0.8843
338 JSX 0.8842
339 4MB 0.8842
340 96Z 0.8841
341 PQM 0.8840
342 PLR 0.8838
343 VFJ 0.8837
344 RGK 0.8837
345 ASE 0.8836
346 VBC 0.8836
347 1EB 0.8835
348 8CV 0.8834
349 0XR 0.8833
350 WDW 0.8833
351 8YH 0.8832
352 4CN 0.8832
353 PPT 0.8831
354 5O6 0.8830
355 L2K 0.8829
356 2M7 0.8829
357 PTB 0.8829
358 PLP 0.8828
359 TYE 0.8828
360 IQW 0.8828
361 4NR 0.8828
362 MD6 0.8826
363 TIA 0.8826
364 LTT 0.8825
365 J9Y 0.8823
366 0QV 0.8823
367 ENG 0.8822
368 X48 0.8822
369 ZIP 0.8822
370 3VS 0.8822
371 HWH 0.8820
372 FWD 0.8820
373 KAP 0.8819
374 9NB 0.8818
375 OA1 0.8818
376 TJM 0.8816
377 JMG 0.8815
378 VC3 0.8815
379 4XF 0.8814
380 AHL 0.8814
381 22T 0.8813
382 ISC 0.8813
383 G30 0.8812
384 QIV 0.8811
385 4GU 0.8811
386 JVD 0.8809
387 0SY 0.8808
388 BC3 0.8808
389 SX2 0.8806
390 DA3 0.8805
391 6QT 0.8805
392 L12 0.8804
393 S0W 0.8804
394 ERZ 0.8804
395 ENW 0.8804
396 HHV 0.8802
397 0FR 0.8802
398 KP2 0.8802
399 JCQ 0.8800
400 SSC 0.8800
401 P4L 0.8800
402 A18 0.8800
403 WA1 0.8799
404 N7I 0.8799
405 T03 0.8797
406 ZRK 0.8797
407 P1J 0.8795
408 BP7 0.8795
409 0OO 0.8794
410 LXP 0.8792
411 5S9 0.8791
412 VGS 0.8791
413 90G 0.8791
414 JFS 0.8790
415 4YZ 0.8788
416 VFG 0.8788
417 2NP 0.8786
418 Q0K 0.8785
419 MMJ 0.8784
420 VFM 0.8783
421 4I8 0.8782
422 P2L 0.8780
423 F6R 0.8777
424 2L1 0.8776
425 FC2 0.8775
426 5P3 0.8775
427 2QV 0.8774
428 QME 0.8773
429 X6W 0.8772
430 FT6 0.8772
431 7G0 0.8771
432 RA7 0.8771
433 D26 0.8770
434 GNR 0.8770
435 MGB 0.8770
436 J1K 0.8769
437 DDC 0.8769
438 OLU 0.8769
439 0OP 0.8769
440 DX5 0.8769
441 D9Z 0.8769
442 TCR 0.8768
443 DED 0.8768
444 5WK 0.8767
445 SCE 0.8767
446 EV2 0.8766
447 VUR 0.8765
448 4ZF 0.8763
449 L03 0.8760
450 2MR 0.8759
451 92O 0.8756
452 CWD 0.8756
453 9CE 0.8753
454 YZM 0.8753
455 DER 0.8753
456 4FE 0.8752
457 27K 0.8751
458 BBY 0.8750
459 2O8 0.8749
460 E8U 0.8747
461 GJK 0.8745
462 28A 0.8743
463 AC2 0.8742
464 DZA 0.8741
465 F52 0.8740
466 GLY GLY GLY 0.8740
467 CFA 0.8737
468 CC5 0.8737
469 5DL 0.8736
470 PA5 0.8735
471 UN1 0.8735
472 245 0.8734
473 1SF 0.8733
474 EAT 0.8733
475 6DH 0.8733
476 9FH 0.8731
477 JOT 0.8730
478 TZP 0.8730
479 64Z 0.8728
480 S0A 0.8727
481 1V4 0.8726
482 LRW 0.8725
483 36M 0.8725
484 DMA 0.8723
485 CHQ 0.8723
486 KMY 0.8721
487 SJR 0.8721
488 9X3 0.8721
489 GO8 0.8719
490 WA2 0.8718
491 PFF 0.8717
492 MMS 0.8715
493 MF3 0.8714
494 3XH 0.8714
495 A98 0.8714
496 GZ2 0.8710
497 P80 0.8709
498 14W 0.8709
499 E9S 0.8708
500 7R4 0.8708
501 5NN 0.8708
502 MQS 0.8708
503 7N8 0.8704
504 6ZX 0.8703
505 4AF 0.8701
506 RKV 0.8700
507 II4 0.8700
508 92G 0.8696
509 1ER 0.8695
510 LR8 0.8694
511 IDZ 0.8694
512 SB9 0.8691
513 XEN 0.8690
514 LI7 0.8690
515 RDM 0.8689
516 2OR 0.8688
517 3AK 0.8687
518 G6P 0.8685
519 IPR 0.8684
520 PBN 0.8684
521 YE7 0.8684
522 LIG 0.8681
523 SNR 0.8680
524 5KJ 0.8680
525 6SD 0.8679
526 GK8 0.8674
527 H7S 0.8673
528 QUB 0.8672
529 4MP 0.8671
530 3VR 0.8671
531 RES 0.8670
532 DE7 0.8668
533 OHJ 0.8667
534 GVY 0.8665
535 JBZ 0.8662
536 9J6 0.8661
537 TU0 0.8661
538 60L 0.8660
539 NOT 0.8660
540 M78 0.8660
541 U13 0.8660
542 EIP 0.8659
543 TX4 0.8659
544 TEG 0.8658
545 0OK 0.8658
546 BWD 0.8655
547 PUE 0.8654
548 HWD 0.8654
549 PPY 0.8652
550 7OD 0.8652
551 1N5 0.8651
552 M28 0.8650
553 HSX 0.8647
554 3D1 0.8647
555 G1L 0.8647
556 7G2 0.8647
557 U14 0.8646
558 CIY 0.8644
559 WV7 0.8643
560 EXL 0.8642
561 1A5 0.8642
562 E3X 0.8641
563 PAU 0.8639
564 N18 0.8639
565 LO1 0.8638
566 28B 0.8638
567 DIH 0.8635
568 KWV 0.8635
569 HJ7 0.8630
570 U4J 0.8628
571 EPE 0.8626
572 CLT 0.8626
573 KNA 0.8626
574 DKA 0.8626
575 ALY 0.8622
576 TYC 0.8622
577 N1E 0.8621
578 ALA ALA ALA 0.8620
579 7ZL 0.8620
580 BGT 0.8620
581 5F1 0.8619
582 Q9Z 0.8619
583 RE4 0.8619
584 ALE 0.8619
585 QH3 0.8618
586 LGT 0.8617
587 CWP 0.8614
588 Q2S 0.8612
589 9B3 0.8608
590 CX6 0.8604
591 IPO 0.8604
592 CXP 0.8600
593 TCA 0.8600
594 ZMG 0.8598
595 4BF 0.8598
596 GLR 0.8597
597 ATX 0.8597
598 B21 0.8596
599 5V7 0.8594
600 IWD 0.8592
601 S6P 0.8592
602 HL6 0.8589
603 3VX 0.8587
604 H4B 0.8586
605 ESJ 0.8585
606 RD4 0.8584
607 N4E 0.8583
608 2QC 0.8579
609 K80 0.8578
610 PH3 0.8573
611 LJ5 0.8572
612 K7H 0.8572
613 MUX 0.8570
614 REG 0.8568
615 PLP PMP 0.8567
616 DTB 0.8567
617 N91 0.8567
618 4CF 0.8564
619 14N 0.8561
620 MDR 0.8559
621 Y4L 0.8559
622 MBP 0.8558
623 GZV 0.8553
624 0F3 0.8553
625 H75 0.8552
626 FMQ 0.8549
627 NFM 0.8538
628 F4K 0.8524
629 F98 0.8503
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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