Receptor
PDB id Resolution Class Description Source Keywords
4BAE 2.35 Å EC: 5.99.1.3 OPTIMISATION OF PYRROLEAMIDES AS MYCOBACTERIAL GYRB ATPASE INHIBITORS: STRUCTURE ACTIVITY RELATIONSHIP AND IN VIVO E FFICACY IN THE MOUSE MODEL 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 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 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 INHIBITORS: STRUCTURE ACTIVITY RELATIONSHIP AND IN VIVO E FFICACY IN THE MOUSE MODEL 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 (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 11 families.
1 1KZN Kd = 1.2 nM CBN C35 H37 Cl N2 O11 Cc1ccc([nH....
2 1AJ6 Kd = 1.2 uM NOV C31 H36 N2 O11 Cc1c(ccc2c....
3 5MMO - 9JG C22 H21 N5 O3 CCNC(=O)Nc....
4 5MMP ic50 = 0.03 uM G3Z C22 H20 N6 O CCNC(=O)Nc....
5 4DUH Kd = 6.6 uM RLI C17 H16 N4 O3 S2 CCC(=O)Nc1....
6 5MMN ic50 = 0.125 uM O54 C19 H20 N4 O CCNC(=O)Nc....
7 4BAE ic50 = 3 nM RWX C19 H21 Br Cl N7 O4 S Cc1c(c(c([....
50% Homology Family (35)
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 5CTX ic50 = 1.32 uM 55G C20 H13 N5 O S c1ccc(cc1)....
5 3TTZ ic50 = 0.004 uM 07N C15 H15 Cl2 F N4 O3 S Cc1c(c(c([....
6 5D6Q ic50 = 5.8 uM 57V C17 H17 N5 O S CCNC(=O)Nc....
7 3U2K - 087 C17 H18 Cl3 N5 O2 Cc1c(c(c([....
8 5D6P ic50 = 2.5 uM 57U C11 H14 N4 O2 S CCNC(=O)Nc....
9 5D7C ic50 = 0.14 uM 57W C20 H18 N6 O CCNC(=O)Nc....
10 5CPH - EVO C14 H10 N2 O c1ccc2c(c1....
11 4WUB - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
12 4PRX - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
13 4XTJ - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
14 1EI1 - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
15 4PU9 - ADP BEF n/a n/a
16 4WUC - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
17 4PRV - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
18 4WUD - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
19 4ZVI Kd = 0.47 uM 4S4 C14 H11 Br2 N3 O4 c1cc(ccc1C....
20 1S16 - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
21 4URN - NOV C31 H36 N2 O11 Cc1c(ccc2c....
22 4HY1 Ki = 2 nM 19X C20 H19 Cl N6 O S CCc1c(c2c(....
23 4HYM Ki = 6 nM CJC C19 H19 Cl N8 O S CCc1c(c2c(....
24 1KZN Kd = 1.2 nM CBN C35 H37 Cl N2 O11 Cc1ccc([nH....
25 1AJ6 Kd = 1.2 uM NOV C31 H36 N2 O11 Cc1c(ccc2c....
26 5MMP ic50 = 0.03 uM G3Z C22 H20 N6 O CCNC(=O)Nc....
27 4DUH Kd = 6.6 uM RLI C17 H16 N4 O3 S2 CCC(=O)Nc1....
28 5MMN ic50 = 0.125 uM O54 C19 H20 N4 O CCNC(=O)Nc....
29 1KIJ - NOV C31 H36 N2 O11 Cc1c(ccc2c....
30 4LP0 ic50 < 10 nM 1YM C18 H14 F3 N5 O3 S CCNC(=O)Nc....
31 4EMV ic50 = 0.005 uM 0R9 C20 H15 F3 N6 O3 CCNC(=O)c1....
32 4MB9 - 28F C18 H20 N6 O3 S CCNC(=O)Nc....
33 4MOT - 2B7 C20 H23 N5 O2 S CC(C)CCN1c....
34 4EM7 ic50 = 7.7 uM 0RA C16 H14 N2 O2 c1cc(cc(c1....
35 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: 47
This union binding pocket(no: 1) in the query (biounit: 4bae.bio1) has 16 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3KO0 TFP 0.01378 0.40983 None
2 3AQT RCO 0.002467 0.44406 1.95122
3 1XZ3 ICF 0.005555 0.40413 2.29885
4 4JWK CTN 0.01167 0.40947 3.10881
5 5TVI O8N 0.02027 0.40302 3.26087
6 3K60 ADP 0.0003924 0.47952 3.41463
7 2C2A ADP 0.00005689 0.46485 3.41463
8 4GCZ ADP 0.0004222 0.42768 3.41463
9 1BGQ RDC 0.0000669 0.40949 3.90244
10 2F7A CCU 0.005034 0.40376 3.90244
11 4P7U 1PS 0.01507 0.40513 4.46429
12 2GBB CIT 0.01038 0.40944 4.48718
13 1I58 ADP 0.00003014 0.49235 4.7619
14 1I58 ACP 0.0001039 0.42707 4.7619
15 1GKZ ADP 0.00002762 0.4619 5.85366
16 1TID ATP 0.0003634 0.43015 5.88235
17 2IOR ADP 0.0001727 0.49706 6.34146
18 4XCL AGS 0.00004555 0.45032 6.34146
19 1GJW GLC 0.006593 0.41833 6.82927
20 3IHB GLU 0.01506 0.40199 6.82927
21 1YP1 LYS ASN LEU 0.01349 0.40381 6.93069
22 1TH8 ADP 0.00007559 0.50019 7.58621
23 5IDM ANP 0.0000281 0.47361 7.82123
24 3A0T ADP 0.001549 0.45098 7.89474
25 2Y7P SAL 0.01535 0.40103 8.29268
26 2WG9 OCA 0.01508 0.40141 9.23077
27 1I7M PUT 0.008876 0.42522 9.26829
28 3EHH ADP 0.007981 0.41028 9.26829
29 3DZ6 PUT 0.01746 0.40655 9.26829
30 1QY8 RDI 0.00001382 0.49964 9.7561
31 2O1V ADP 0.0001244 0.4901 9.7561
32 2GFD RDA 0.00001855 0.4423 9.7561
33 1YC4 43P 0.00001517 0.52001 11.2195
34 3H4L ANP 0.0001081 0.43217 11.2195
35 3NMQ 7PP 0.0005838 0.44078 11.2971
36 4L2I FAD 0.01386 0.42568 11.7073
37 4L2I NAD 0.02512 0.42054 11.7073
38 1ID0 ANP 0.0002823 0.46382 12.5
39 1Y8O ADP 0.0001096 0.49268 13.6585
40 4BIX ADP 0.001141 0.43587 13.6585
41 2XCM ADP 0.0001623 0.46354 14.8649
42 3EHG ATP 0.005744 0.40641 15.625
43 5F5R ANP 0.0002885 0.47937 16.5854
44 5Y3N 8MF 0.0004453 0.46429 16.5854
45 3D36 ADP 0.0005734 0.41977 18.0488
46 5AOG IAC 0.00807 0.40272 24.3902
47 1B63 ANP 0.000223 0.41165 33.1707
Pocket No.: 2; Query (leader) PDB : 4BAE; Ligand: RWX; Similar sites found: 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 P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 4BAE; Ligand: RWX; Similar sites found: 2
This union binding pocket(no: 3) in the query (biounit: 4bae.bio2) has 16 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4RHP PEF 0.01291 0.40264 2.92683
2 3KP6 SAL 0.005773 0.41528 7.94702
Pocket No.: 4; Query (leader) PDB : 4BAE; Ligand: RWX; Similar sites found: 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 P-value (APoc) PS_Score (APoc) Sequence Similarity
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