Receptor
PDB id Resolution Class Description Source Keywords
4ZVI 2.2 Å EC: 5.99.1.3 GYRASE B IN COMPLEX WITH 4,5-DIBROMOPYRROLAMIDE-BASED INHIBI ESCHERICHIA COLI GYRASE B INHIBITOR GYRB PROTEROS BIOSTRUCTURES GMBH ISOM
Ref.: N-PHENYL-4,5-DIBROMOPYRROLAMIDES AND N-PHENYLINDOLA ATP COMPETITIVE DNA GYRASE B INHIBITORS: DESIGN, SY AND EVALUATION. J.MED.CHEM. V. 58 6179 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
4S4 A:401;
Valid;
none;
Kd = 0.47 uM
445.063 C14 H11 Br2 N3 O4 c1cc(...
IOD A:402;
A:403;
Invalid;
Invalid;
none;
none;
submit data
126.904 I [I-]
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4ZVI 2.2 Å EC: 5.99.1.3 GYRASE B IN COMPLEX WITH 4,5-DIBROMOPYRROLAMIDE-BASED INHIBI ESCHERICHIA COLI GYRASE B INHIBITOR GYRB PROTEROS BIOSTRUCTURES GMBH ISOM
Ref.: N-PHENYL-4,5-DIBROMOPYRROLAMIDES AND N-PHENYLINDOLA ATP COMPETITIVE DNA GYRASE B INHIBITORS: DESIGN, SY AND EVALUATION. J.MED.CHEM. V. 58 6179 2015
Members (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 14 families.
1 4WUB - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
2 4PRX - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
3 4XTJ - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
4 1EI1 - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
5 4PU9 - ADP BEF n/a n/a
6 4WUC - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
7 4PRV - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
8 4WUD - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
9 4ZVI Kd = 0.47 uM 4S4 C14 H11 Br2 N3 O4 c1cc(ccc1C....
70% Homology Family (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 11 families.
1 4WUB - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
2 4PRX - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
3 4XTJ - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
4 1EI1 - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
5 4PU9 - ADP BEF n/a n/a
6 4WUC - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
7 4PRV - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
8 4WUD - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
9 4ZVI Kd = 0.47 uM 4S4 C14 H11 Br2 N3 O4 c1cc(ccc1C....
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: 4S4; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 4S4 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4ZVI; Ligand: 4S4; Similar sites found: 38
This union binding pocket(no: 1) in the query (biounit: 4zvi.bio1) has 59 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2XMY CDK 0.01542 0.42537 2.34899
2 3CV2 COA 0.01355 0.41096 2.65252
3 3B6O TMP 0.02529 0.40028 2.83401
4 2O1V ADP 0.000009716 0.4856 2.91777
5 1TV5 ORO 0.01254 0.41699 2.91777
6 1JS8 MAN MAN BMA 0.03194 0.40399 2.91777
7 2GFD RDA 0.00003171 0.4665 2.9661
8 4XCL AGS 0.00003836 0.48838 3.0888
9 3K60 ADP 0.00007214 0.43304 3.13901
10 1GKZ ADP 0.00004654 0.49365 3.44828
11 4DV8 0LX 0.005331 0.42607 3.44828
12 1Q1Y BB2 0.008416 0.40736 3.66492
13 4GCZ ADP 0.0001779 0.46347 3.97878
14 1QY8 RDI 0.00002847 0.48941 4.46097
15 3R1V AZB 0.008717 0.40449 4.72441
16 5IDM ANP 0.00009492 0.47408 5.02793
17 4AGQ P96 0.005899 0.40876 5.47945
18 1YC4 43P 0.00003265 0.47217 5.68182
19 5Y3N 8MF 0.001182 0.45663 6.1008
20 1TUV VK3 0.01353 0.41741 6.14035
21 3H4L ANP 0.0001825 0.47266 6.53951
22 3D36 ADP 0.0006186 0.44543 6.55738
23 3NMQ 7PP 0.000863 0.42314 6.69456
24 2ZKJ ADP 0.00004137 0.52862 7.69231
25 3EHH ADP 0.001497 0.40001 7.79817
26 4B7P 9UN 0.00001075 0.56388 8.26087
27 4IVG ANP 0.02633 0.40717 8.48806
28 4IPE ANP 0.001263 0.40298 8.48806
29 2IOR ADP 0.00007833 0.52791 8.51064
30 5F5R ANP 0.00002721 0.46265 10.084
31 3G5K BB2 0.009927 0.40405 10.3825
32 2XCM ADP 0.0001941 0.44873 13.0435
33 3EHG ATP 0.00324 0.43085 13.2812
34 1I58 ADP 0.000004203 0.51522 14.2857
35 1I58 ACP 0.0001229 0.48012 14.2857
36 1TID ATP 0.0001936 0.472 20.5882
37 3A0T ADP 0.001557 0.42821 21.7105
38 1ID0 ANP 0.00009061 0.4613 34.8684
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