Receptor
PDB id Resolution Class Description Source Keywords
1KIJ 2.3 Å EC: 5.99.1.3 CRYSTAL STRUCTURE OF THE 43K ATPASE DOMAIN OF THERMUS THERMO GYRASE B IN COMPLEX WITH NOVOBIOCIN THERMUS THERMOPHILUS TOPOISOMERASE GYRASE B-COUMARIN COMPLEX ISOMERASE
Ref.: AN OPEN CONFORMATION OF THE THERMUS THERMOPHILUS GY ATP-BINDING DOMAIN. J.BIOL.CHEM. V. 277 18947 2002
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
FMT A:401;
B:441;
Invalid;
Invalid;
none;
none;
submit data
46.025 C H2 O2 C(=O)...
NOV A:400;
B:444;
Valid;
Valid;
none;
none;
submit data
612.624 C31 H36 N2 O11 Cc1c(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1KIJ 2.3 Å EC: 5.99.1.3 CRYSTAL STRUCTURE OF THE 43K ATPASE DOMAIN OF THERMUS THERMO GYRASE B IN COMPLEX WITH NOVOBIOCIN THERMUS THERMOPHILUS TOPOISOMERASE GYRASE B-COUMARIN COMPLEX ISOMERASE
Ref.: AN OPEN CONFORMATION OF THE THERMUS THERMOPHILUS GY ATP-BINDING DOMAIN. J.BIOL.CHEM. V. 277 18947 2002
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 14 families.
1 1KIJ - NOV C31 H36 N2 O11 Cc1c(ccc2c....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 11 families.
1 1KIJ - NOV C31 H36 N2 O11 Cc1c(ccc2c....
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: 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 : 1KIJ; Ligand: NOV; Similar sites found: 30
This union binding pocket(no: 1) in the query (biounit: 1kij.bio1) has 22 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4WGF HX2 0.01174 0.41828 2.43902
2 2C2A ADP 0.0006813 0.43182 3.48837
3 4N14 WR7 0.03106 0.40161 3.50318
4 1YC4 43P 0.0001699 0.43795 3.78788
5 4B7P 9UN 0.002194 0.45085 4.34783
6 1GKZ ADP 0.00007909 0.47428 4.35897
7 1QY8 RDI 0.0004294 0.46385 4.46097
8 1I58 ADP 0.0001053 0.44998 4.7619
9 1I58 ACP 0.001735 0.42633 4.7619
10 1BGQ RDC 0.0009634 0.44607 4.88889
11 2GFD RDA 0.001356 0.43457 5.08475
12 1M2W MTL 0.01746 0.4103 5.38462
13 3H4L ANP 0.0009443 0.43758 5.99455
14 5IDM ANP 0.0001653 0.45519 6.14525
15 2XCM ADP 0.0004382 0.42803 6.75676
16 4IVG ANP 0.001993 0.42737 6.92308
17 2ZKJ ADP 0.0003598 0.48051 7.17949
18 2O1V ADP 0.0004727 0.41489 7.17949
19 2IOR ADP 0.0001143 0.42675 7.23404
20 5Y3N 8MF 0.0004051 0.48125 7.4359
21 4XCL AGS 0.0008021 0.43857 8.46154
22 1TID ATP 0.001036 0.42364 10.084
23 1TH8 ADP 0.0002883 0.42268 10.3448
24 3A0T ADP 0.002192 0.41561 10.5263
25 3D36 ADP 0.0005108 0.4417 10.8696
26 5F5R ANP 0.00009235 0.51926 12.1849
27 1Y8O ADP 0.00006884 0.44008 14.0625
28 4BIX ADP 0.0003817 0.40287 15.4362
29 3NMQ 7PP 0.001004 0.45191 16.7364
30 1ID0 ANP 0.0003214 0.42766 17.1053
Pocket No.: 2; Query (leader) PDB : 1KIJ; Ligand: NOV; 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: 1kij.bio1) has 20 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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