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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 (50)
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 4WUB - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
14 4PRX - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
15 4XTJ - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
16 1EI1 - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
17 4PU9 - ADP BEF n/a n/a
18 4WUC - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
19 4PRV - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
20 4WUD - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
21 4ZVI Kd = 0.47 uM 4S4 C14 H11 Br2 N3 O4 c1cc(ccc1C....
22 1S16 - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
23 4URN - NOV C31 H36 N2 O11 Cc1c(ccc2c....
24 4HY1 Ki = 2 nM 19X C20 H19 Cl N6 O S CCc1c(c2c(....
25 4HYM Ki = 6 nM CJC C19 H19 Cl N8 O S CCc1c(c2c(....
26 4HXW Ki = 2 nM 1A0 C19 H19 Cl N8 S CCc1c(c2c(....
27 4GFN Ki = 5 nM SUY C17 H18 Cl N7 S CCc1c(c2c(....
28 4P8O - 883 C19 H16 F N7 O CCNC(=O)Nc....
29 1KIJ - NOV C31 H36 N2 O11 Cc1c(ccc2c....
30 4B6C ic50 = 0.69 uM B5U C27 H34 N6 O2 Cc1ccc(cc1....
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 4MBC - 28G C21 H24 N6 O3 S C=CCNC(=O)....
34 4LPB ic50 < 10 nM 1YP C19 H14 F3 N7 O3 S CCNC(=O)Nc....
35 4MOT - 2B7 C20 H23 N5 O2 S CC(C)CCN1c....
36 4EM7 ic50 = 7.7 uM 0RA C16 H14 N2 O2 c1cc(cc(c1....
37 5Z9Q - HX4 C9 H9 N3 c1ccc(cc1)....
38 5Z4H - AX7 C7 H7 N3 c1ccc2c(c1....
39 5Z9L - 8H8 C7 H4 F N O c1cc(c(cc1....
40 5Z9E - AX7 C7 H7 N3 c1ccc2c(c1....
41 1KZN Kd = 1.2 nM CBN C35 H37 Cl N2 O11 Cc1ccc([nH....
42 1AJ6 Kd = 1.2 uM NOV C31 H36 N2 O11 Cc1c(ccc2c....
43 5Z9B - AX7 C7 H7 N3 c1ccc2c(c1....
44 5MMO - 9JG C22 H21 N5 O3 CCNC(=O)Nc....
45 5Z4O - HX8 C12 H10 O2 c1ccc(cc1)....
46 5MMP ic50 = 0.03 uM G3Z C22 H20 N6 O CCNC(=O)Nc....
47 4DUH Kd = 6.6 uM RLI C17 H16 N4 O3 S2 CCC(=O)Nc1....
48 5MMN ic50 = 0.125 uM O54 C19 H20 N4 O CCNC(=O)Nc....
49 5Z9F - AX7 C7 H7 N3 c1ccc2c(c1....
50 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 with APoc: 88
This union binding pocket(no: 1) in the query (biounit: 4zvi.bio1) has 59 residues
No: Leader PDB Ligand Sequence Similarity
1 4WG0 CHD None
2 1GJW GLC 1.59151
3 3PE2 E1B 2.07715
4 1BGQ RDC 2.22222
5 2XMY CDK 2.34899
6 4DR9 BB2 2.60417
7 3CV2 COA 2.65252
8 4GNC ASO 2.67559
9 3B6O TMP 2.83401
10 2O1V ADP 2.91777
11 5C9P FUC 2.91777
12 1TV5 ORO 2.91777
13 1JS8 MAN MAN BMA 2.91777
14 2GFD RDA 2.9661
15 4K7O EKZ 2.97619
16 5M37 9SZ 3.04348
17 4XCL AGS 3.0888
18 3K60 ADP 3.13901
19 4URF 1PS 3.22581
20 3O01 DXC 3.24675
21 5EY0 GTP 3.28467
22 1GKZ ADP 3.44828
23 4DV8 0LX 3.44828
24 2C2A ADP 3.48837
25 4P7U 1PS 3.57143
26 1Q1Y BB2 3.66492
27 5NXX 3Q7 3.73134
28 4GCZ ADP 3.97878
29 1D8C SOR 4.24403
30 6D28 NEC 4.3956
31 2GBB CIT 4.48718
32 3AQT RCO 4.4898
33 6FOF LAT 4.59184
34 2YLD CMO 4.72441
35 3R1V AZB 4.72441
36 1Q3A NGH 4.84848
37 5IDM ANP 5.02793
38 5IM3 DTP 5.08827
39 5UGW GSH 5.14286
40 5TVI O8N 5.43478
41 5O1I 9GH 5.47945
42 1YC4 43P 5.68182
43 4LHD GLY 5.83554
44 3UWB BB2 5.84416
45 3DZ6 PUT 5.97015
46 5Y3N 8MF 6.1008
47 1TUV VK3 6.14035
48 3H4L ANP 6.53951
49 3D36 ADP 6.55738
50 5J6A P46 6.6313
51 5OF9 ANP 6.89655
52 5LXB 7A9 7.02479
53 5UC4 83S 7.27273
54 2F7A CCU 7.32759
55 1TH8 ADP 7.42706
56 2ZKJ ADP 7.69231
57 4BIX ADP 7.71812
58 3EHH ADP 7.79817
59 1W31 SHO 8.18713
60 4B7P 9UN 8.26087
61 2YI0 YI0 8.29694
62 4IPE ANP 8.48806
63 4IVG ANP 8.48806
64 2IOR ADP 8.51064
65 1Y8O ADP 8.59375
66 2Q8G AZX 8.75332
67 1YP1 LYS ASN LEU 8.91089
68 1FBL HTA 9.45946
69 5F5R ANP 10.084
70 1XZ3 ICF 10.3448
71 3G5K BB2 10.3825
72 3IHB GLU 11.6711
73 6GMN F4E 11.7284
74 2XCM ADP 13.0435
75 5C9J DAO 13.1673
76 3EHG ATP 13.2812
77 4PL9 ADP 13.6612
78 3KP6 SAL 13.9073
79 1I58 ADP 14.2857
80 1I58 ACP 14.2857
81 5C1M OLC 15.2
82 5W7B MYR 16.4456
83 3KO0 TFP 16.8317
84 1TID ATP 20.5882
85 2VWA PTY 20.7921
86 1B63 ANP 21.9219
87 5LX9 OLB 22.8873
88 1ID0 ANP 34.8684
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