Receptor
PDB id Resolution Class Description Source Keywords
1S14 2 Å EC: 5.99.1.- CRYSTAL STRUCTURE OF ESCHERICHIA COLI TOPOISOMERASE IV PARE SUBUNIT ESCHERICHIA COLI ALPHA/BETA GLOBULAR PROTEIN ISOMERASE
Ref.: CRYSTAL STRUCTURES OF ESCHERICHIA COLI TOPOISOMERAS SUBUNIT (24 AND 43 KILODALTONS): A SINGLE RESIDUE D DIFFERENCES IN NOVOBIOCIN POTENCY AGAINST TOPOISOME AND DNA GYRASE. ANTIMICROB.AGENTS CHEMOTHER. V. 48 1856 2004
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
NOV A:1300;
B:2300;
Valid;
Valid;
none;
none;
submit data
612.624 C31 H36 N2 O11 Cc1c(...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1S14 2 Å EC: 5.99.1.- CRYSTAL STRUCTURE OF ESCHERICHIA COLI TOPOISOMERASE IV PARE SUBUNIT ESCHERICHIA COLI ALPHA/BETA GLOBULAR PROTEIN ISOMERASE
Ref.: CRYSTAL STRUCTURES OF ESCHERICHIA COLI TOPOISOMERAS SUBUNIT (24 AND 43 KILODALTONS): A SINGLE RESIDUE D DIFFERENCES IN NOVOBIOCIN POTENCY AGAINST TOPOISOME AND DNA GYRASE. ANTIMICROB.AGENTS CHEMOTHER. V. 48 1856 2004
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 1S14 - NOV C31 H36 N2 O11 Cc1c(ccc2c....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 4HZ0 - 1AV C13 H9 N7 S c1cc(cnc1)....
2 1S14 - NOV C31 H36 N2 O11 Cc1c(ccc2c....
50% Homology Family (15)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 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 3U2D - 08B C16 H18 Br N5 O3 Cc1c(cc([n....
5 4GEE Ki < 1 nM 0WT C17 H18 Cl N7 O CCc1c(c2c(....
6 4GGL Ki < 1 nM CJC C19 H19 Cl N8 O S CCc1c(c2c(....
7 4HXW Ki = 2 nM 1A0 C19 H19 Cl N8 S CCc1c(c2c(....
8 4GFN Ki = 5 nM SUY C17 H18 Cl N7 S CCc1c(c2c(....
9 4HZ0 - 1AV C13 H9 N7 S c1cc(cnc1)....
10 4P8O - 883 C19 H16 F N7 O CCNC(=O)Nc....
11 5MMO - 9JG C22 H21 N5 O3 CCNC(=O)Nc....
12 1S14 - NOV C31 H36 N2 O11 Cc1c(ccc2c....
13 4B6C ic50 = 0.69 uM B5U C27 H34 N6 O2 Cc1ccc(cc1....
14 4MBC - 28G C21 H24 N6 O3 S C=CCNC(=O)....
15 4LPB ic50 < 10 nM 1YP C19 H14 F3 N7 O3 S CCNC(=O)Nc....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: NOV; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 NOV 1 1
2 CBN 0.669291 0.820895
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1S14; Ligand: NOV; Similar sites found: 53
This union binding pocket(no: 1) in the query (biounit: 1s14.bio2) has 14 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2IOR ADP 0.0002451 0.4831 None
2 3A0T ADP 0.001083 0.46999 1.97368
3 4IEH 1E9 0.02076 0.41119 2.95858
4 1GKZ ADP 0.00001277 0.56789 3.09278
5 2GFD RDA 0.0001592 0.52092 3.09278
6 1QY8 RDI 0.0002872 0.4313 3.09278
7 4XCL AGS 0.0001283 0.42062 3.09278
8 4ITU 1HS 0.04204 0.41438 3.09278
9 1BGQ RDC 0.0004936 0.50077 3.60825
10 3GYT DL4 0.02146 0.41044 3.60825
11 4GCZ ADP 0.01643 0.40803 3.60825
12 1KOL NAD 0.02921 0.41773 4.12371
13 4P4T GDP 0.0122 0.4165 4.12371
14 3NMQ 7PP 0.0004188 0.48369 4.63918
15 4IPE ANP 0.001711 0.46924 4.63918
16 4IVG ANP 0.001651 0.46832 4.63918
17 2IYF UDP 0.01683 0.40555 4.63918
18 1I58 ADP 0.00004122 0.5339 4.7619
19 1I58 ACP 0.0001126 0.52449 4.7619
20 2O1V ADP 0.0005872 0.47091 5.15464
21 3ALN ANP 0.0167 0.41129 5.15464
22 2I6A 5I5 0.01836 0.40741 5.6701
23 1TID ATP 0.0003916 0.49012 5.88235
24 4PL9 ADP 0.005881 0.42409 6.01093
25 5IDM ANP 0.00004565 0.53724 6.14525
26 3WQQ IB3 0.0479 0.41037 6.70103
27 3WQQ NDP 0.0479 0.41037 6.70103
28 2ZKJ ADP 0.00005844 0.5666 7.2165
29 4B7P 9UN 0.0003781 0.52933 7.2165
30 1YC4 43P 0.0001254 0.50694 7.2165
31 5GVL GI8 0.02902 0.42073 7.2165
32 5GVL PLG 0.02902 0.42073 7.2165
33 1ZXM ANP 0.000125 0.53204 7.73196
34 2G86 UMP 0.04472 0.4175 7.73196
35 2OGA PGU 0.01767 0.41171 7.73196
36 1Y8O ADP 0.000006673 0.56656 7.8125
37 3D36 ADP 0.0002197 0.50517 9.27835
38 4BIX ADP 0.0008134 0.45787 9.27835
39 4KVL PLM 0.01875 0.41197 9.27835
40 3K60 ADP 0.001137 0.45082 10.3093
41 3EMY IVA VAL VAL STA ALA STA 0.01646 0.40985 10.3093
42 3H4L ANP 0.00009691 0.52784 13.4021
43 2C2A ADP 0.0001155 0.51689 13.4021
44 4L2I FAD 0.02322 0.42217 13.4021
45 1TH8 ADP 0.0001517 0.49983 13.7931
46 1B63 ANP 0.002064 0.46153 14.9485
47 1ID0 ANP 0.00009186 0.51363 15.1316
48 2XCM ADP 0.0004788 0.48078 15.2174
49 2HKJ RDC 0.00005174 0.55396 18.0412
50 5F5R ANP 0.0002256 0.4882 19.5876
51 5Y3N 8MF 0.0008335 0.43637 19.5876
52 1QZR CDX 0.002587 0.4969 26.2887
53 1QZR ANP 0.003184 0.45678 26.2887
Pocket No.: 2; Query (leader) PDB : 1S14; Ligand: NOV; Similar sites found: 13
This union binding pocket(no: 2) in the query (biounit: 1s14.bio1) has 14 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4OMJ 2TX 0.04595 0.40286 2.06186
2 3W8X FAD 0.04664 0.41345 2.57732
3 1H82 GZZ 0.04391 0.42454 3.60825
4 2CNT COA 0.02676 0.40542 3.75
5 1RHC F42 ACN 0.02887 0.41155 4.12371
6 4R38 RBF 0.0264 0.40103 4.28571
7 1WKR IVA VAL VAL STA ALA STA 0.03084 0.4007 5.15464
8 3GPO APR 0.02801 0.40438 9.52381
9 4B5P ACO 0.02073 0.41546 10.3093
10 5B4B LP5 0.03454 0.40735 11.3402
11 4L2I NAD 0.04242 0.41578 13.4021
12 4KVX ACO 0.03902 0.40085 23.0769
13 4LNU GDP 0.01651 0.41484 23.6686
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