Receptor
PDB id Resolution Class Description Source Keywords
4BAE 2.35 Å EC: 5.99.1.3 OPTIMISATION OF PYRROLEAMIDES AS MYCOBACTERIAL GYRB ATPASE I STRUCTURE ACTIVITY RELATIONSHIP AND IN VIVO EFFICACY IN THEM ODEL OF TUBERCULOSIS MYCOBACTERIUM SMEGMATIS ISOMERASE DNA TOPOISOMERASE INHIBITOR
Ref.: OPTIMIZATION OF PYRROLAMIDES AS MYCOBACTERIAL GYRB INHIBITORS: STRUCTURE ACTIVITY RELATIONSHIP AND IN EFFICACY IN THE MOUSE MODEL OF TUBERCULOSIS. ANTIMICROB.AGENTS CHEMOTHER. V. 58 61 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
RWX C:1256;
A:1256;
B:1255;
D:1257;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
ic50 = 3 nM
558.837 C19 H21 Br Cl N7 O4 S Cc1c(...
GLY LYS HIS ARG VAL PHE HIS TYR PRO C:246;
B:246;
A:246;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
submit data
n/a n/a
CA D:1256;
D:1259;
A:1255;
C:1255;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
40.078 Ca [Ca+2...
SO4 A:1257;
D:1258;
C:1257;
B:1256;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
96.063 O4 S [O-]S...
GLY LYS HIS ARG VAL PHE HIS TYR PRO GLY D:246;
Part of Protein;
none;
submit data
n/a n/a
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4BAE 2.35 Å EC: 5.99.1.3 OPTIMISATION OF PYRROLEAMIDES AS MYCOBACTERIAL GYRB ATPASE I STRUCTURE ACTIVITY RELATIONSHIP AND IN VIVO EFFICACY IN THEM ODEL OF TUBERCULOSIS MYCOBACTERIUM SMEGMATIS ISOMERASE DNA TOPOISOMERASE INHIBITOR
Ref.: OPTIMIZATION OF PYRROLAMIDES AS MYCOBACTERIAL GYRB INHIBITORS: STRUCTURE ACTIVITY RELATIONSHIP AND IN EFFICACY IN THE MOUSE MODEL OF TUBERCULOSIS. ANTIMICROB.AGENTS CHEMOTHER. V. 58 61 2014
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 14 families.
1 4BAE ic50 = 3 nM RWX C19 H21 Br Cl N7 O4 S Cc1c(c(c([....
70% Homology Family (17)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 11 families.
1 5D7D - 57X C17 H15 N5 O S CCCN1c2c(c....
2 5CTY ic50 = 0.265 uM 55H C14 H9 N5 O S c1cc(cnc1)....
3 5D7R ic50 = 0.013 uM 57Y C19 H16 N4 O4 S CCCc1c(ccc....
4 5CTW - 55D C9 H12 N2 O2 S CCCC(=O)Nc....
5 5CTU - 54X C10 H6 N2 O S2 c1cc(sc1)c....
6 3U2D - 08B C16 H18 Br N5 O3 Cc1c(cc([n....
7 5CTX ic50 = 1.32 uM 55G C20 H13 N5 O S c1ccc(cc1)....
8 3TTZ ic50 = 0.004 uM 07N C15 H15 Cl2 F N4 O3 S Cc1c(c(c([....
9 5D6Q ic50 = 5.8 uM 57V C17 H17 N5 O S CCNC(=O)Nc....
10 3U2K - 087 C17 H18 Cl3 N5 O2 Cc1c(c(c([....
11 5D6P ic50 = 2.5 uM 57U C11 H14 N4 O2 S CCNC(=O)Nc....
12 5Z9P - AX7 C7 H7 N3 c1ccc2c(c1....
13 5D7C ic50 = 0.14 uM 57W C20 H18 N6 O CCNC(=O)Nc....
14 5CPH - EVO C14 H10 N2 O c1ccc2c(c1....
15 4P8O - 883 C19 H16 F N7 O CCNC(=O)Nc....
16 4B6C ic50 = 0.69 uM B5U C27 H34 N6 O2 Cc1ccc(cc1....
17 4BAE ic50 = 3 nM RWX C19 H21 Br Cl N7 O4 S Cc1c(c(c([....
50% Homology Family (57)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4URL ic50 = 500 nM XAM C44 H60 Cl2 N4 O14 Cc1c(c(c([....
2 5CTW - 55D C9 H12 N2 O2 S CCCC(=O)Nc....
3 5CTU - 54X C10 H6 N2 O S2 c1cc(sc1)c....
4 3U2D - 08B C16 H18 Br N5 O3 Cc1c(cc([n....
5 5CTX ic50 = 1.32 uM 55G C20 H13 N5 O S c1ccc(cc1)....
6 3TTZ ic50 = 0.004 uM 07N C15 H15 Cl2 F N4 O3 S Cc1c(c(c([....
7 5D6Q ic50 = 5.8 uM 57V C17 H17 N5 O S CCNC(=O)Nc....
8 3U2K - 087 C17 H18 Cl3 N5 O2 Cc1c(c(c([....
9 5D6P ic50 = 2.5 uM 57U C11 H14 N4 O2 S CCNC(=O)Nc....
10 5Z9P - AX7 C7 H7 N3 c1ccc2c(c1....
11 5D7C ic50 = 0.14 uM 57W C20 H18 N6 O CCNC(=O)Nc....
12 5CPH - EVO C14 H10 N2 O c1ccc2c(c1....
13 6ENH - BHW C55 H59 N5 O20 Cc1ccc([nH....
14 1KIJ - NOV C31 H36 N2 O11 Cc1c(ccc2c....
15 4WUB - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
16 4PRX - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
17 6ENG - BHW C55 H59 N5 O20 Cc1ccc([nH....
18 4XTJ - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
19 1EI1 - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
20 4PU9 - ADP BEF n/a n/a
21 4WUC - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
22 4PRV - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
23 4WUD - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
24 4ZVI Kd = 0.47 uM 4S4 C14 H11 Br2 N3 O4 c1cc(ccc1C....
25 1S16 - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
26 4URN - NOV C31 H36 N2 O11 Cc1c(ccc2c....
27 4HY1 Ki = 2 nM 19X C20 H19 Cl N6 O S CCc1c(c2c(....
28 4HYM Ki = 6 nM CJC C19 H19 Cl N8 O S CCc1c(c2c(....
29 4HXW Ki = 2 nM 1A0 C19 H19 Cl N8 S CCc1c(c2c(....
30 4GFN Ki = 5 nM SUY C17 H18 Cl N7 S CCc1c(c2c(....
31 4P8O - 883 C19 H16 F N7 O CCNC(=O)Nc....
32 4B6C ic50 = 0.69 uM B5U C27 H34 N6 O2 Cc1ccc(cc1....
33 6F94 ic50 = 0.099 uM D0H C23 H25 N5 O2 CCNC(=O)Nc....
34 5Z9Q - HX4 C9 H9 N3 c1ccc(cc1)....
35 5Z4H - AX7 C7 H7 N3 c1ccc2c(c1....
36 5Z9L - 8H8 C7 H4 F N O c1cc(c(cc1....
37 5Z9E - AX7 C7 H7 N3 c1ccc2c(c1....
38 1KZN Kd = 1.2 nM CBN C35 H37 Cl N2 O11 Cc1ccc([nH....
39 1AJ6 Kd = 1.2 uM NOV C31 H36 N2 O11 Cc1c(ccc2c....
40 5Z9B - AX7 C7 H7 N3 c1ccc2c(c1....
41 5MMO - 9JG C22 H21 N5 O3 CCNC(=O)Nc....
42 6F86 ic50 = 0.037 uM CWW C17 H16 Br N7 O2 CCNC(=O)Nc....
43 5Z4O - HX8 C12 H10 O2 c1ccc(cc1)....
44 6F8J ic50 = 0.086 uM CZ5 C17 H17 N7 O2 CCNC(=O)Nc....
45 5MMP ic50 = 0.03 uM G3Z C22 H20 N6 O CCNC(=O)Nc....
46 4DUH Kd = 6.6 uM RLI C17 H16 N4 O3 S2 CCC(=O)Nc1....
47 5MMN ic50 = 0.125 uM O54 C19 H20 N4 O CCNC(=O)Nc....
48 6F96 ic50 = 0.019 uM D0K C21 H22 N6 O3 CCNC(=O)Nc....
49 5Z9F - AX7 C7 H7 N3 c1ccc2c(c1....
50 4LP0 ic50 < 10 nM 1YM C18 H14 F3 N5 O3 S CCNC(=O)Nc....
51 4EMV ic50 = 0.005 uM 0R9 C20 H15 F3 N6 O3 CCNC(=O)c1....
52 4MB9 - 28F C18 H20 N6 O3 S CCNC(=O)Nc....
53 4MBC - 28G C21 H24 N6 O3 S C=CCNC(=O)....
54 4LPB ic50 < 10 nM 1YP C19 H14 F3 N7 O3 S CCNC(=O)Nc....
55 4MOT - 2B7 C20 H23 N5 O2 S CC(C)CCN1c....
56 4EM7 ic50 = 7.7 uM 0RA C16 H14 N2 O2 c1cc(cc(c1....
57 4BAE ic50 = 3 nM RWX C19 H21 Br Cl N7 O4 S Cc1c(c(c([....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: RWX; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 RWX 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4BAE; Ligand: RWX; 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: 4bae.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4BAE; Ligand: RWX; 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: 4bae.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 4BAE; Ligand: RWX; 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: 4bae.bio2) has 16 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 4BAE; Ligand: RWX; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 4bae.bio2) has 16 residues
No: Leader PDB Ligand Sequence Similarity
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