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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(...
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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 (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: NOV; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 NOV 1 1
2 CBN 0.669291 0.820895
3 CZJ 0.637931 0.901639
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1KIJ; Ligand: NOV; Similar sites found with APoc: 50
This union binding pocket(no: 1) in the query (biounit: 1kij.bio1) has 22 residues
No: Leader PDB Ligand Sequence Similarity
1 2NNJ 225 2.30769
2 4WGF HX2 2.43902
3 3RSJ NGA GAL SIA 2.5641
4 2P3I MNA 3.10559
5 2C2A ADP 3.48837
6 4N14 WR7 3.50318
7 4M5P MLA 3.58974
8 1YC4 43P 3.78788
9 2DUA OXL 4.13793
10 4B7P 9UN 4.34783
11 1GKZ ADP 4.35897
12 2YI0 YI0 4.36681
13 6D28 NEC 4.3956
14 1E4I NFG 4.61538
15 1I58 ADP 4.7619
16 1I58 ACP 4.7619
17 3WH2 FLC 4.7619
18 1LT3 GAL BGC 4.85437
19 1BGQ RDC 4.88889
20 2GFD RDA 5.08475
21 1M2W MTL 5.38462
22 3B8I OXL 5.57491
23 3VPH FBP 5.80645
24 3H4L ANP 5.99455
25 5IDM ANP 6.14525
26 2XCM ADP 6.75676
27 3BPX SAL 6.75676
28 3EHH ADP 6.88073
29 4IPE ANP 6.92308
30 4IVG ANP 6.92308
31 2O1V ADP 7.17949
32 2ZKJ ADP 7.17949
33 5J6A P46 7.17949
34 2IOR ADP 7.23404
35 5Y3N 8MF 7.4359
36 5M37 9SZ 7.69231
37 4NS0 PIO 8.27068
38 4XCL AGS 8.46154
39 6BT4 KPM 8.91089
40 1TID ATP 10.084
41 1TH8 ADP 10.3448
42 3D36 ADP 10.8696
43 5F5R ANP 12.1849
44 3K60 ADP 13.4529
45 1Y8O ADP 14.0625
46 4BIX ADP 15.4362
47 5IGL BMF 16.129
48 1ID0 ANP 17.1053
49 5UC4 83S 18.1818
50 6FC1 MGP 20.3125
Pocket No.: 2; Query (leader) PDB : 1KIJ; Ligand: NOV; Similar sites found with APoc: 19
This union binding pocket(no: 2) in the query (biounit: 1kij.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
1 4TMC HBA 1.28205
2 6H8S FSZ 1.66113
3 4GNC ASO 2.00669
4 4Q5M ROC 2.46305
5 1U72 MTX 2.68817
6 1U72 NDP 2.68817
7 1TIW FAD 3.33333
8 1TIW TFB 3.33333
9 5OF9 ANP 3.58974
10 4WZ8 3W7 3.58974
11 4E93 GUI 3.71353
12 4DDY DN6 3.80228
13 5ZMY TAR 3.82166
14 5AOG IAC 3.90879
15 2ALG DAO 4.34783
16 4PL9 ADP 4.91803
17 4JB1 NAP 5.29412
18 4JB1 FAD 5.29412
19 1MID LAP 7.69231
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