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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;
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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 (8)
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 4GEE Ki < 1 nM 0WT C17 H18 Cl N7 O CCc1c(c2c(....
5 4GGL Ki < 1 nM CJC C19 H19 Cl N8 O S CCc1c(c2c(....
6 4HZ0 - 1AV C13 H9 N7 S c1cc(cnc1)....
7 1S14 - NOV C31 H36 N2 O11 Cc1c(ccc2c....
8 4LP0 ic50 < 10 nM 1YM C18 H14 F3 N5 O3 S CCNC(=O)Nc....
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 : 1S14; Ligand: NOV; Similar sites found with APoc: 70
This union binding pocket(no: 1) in the query (biounit: 1s14.bio2) has 14 residues
No: Leader PDB Ligand Sequence Similarity
1 2IOR ADP None
2 1MID LAP None
3 3EHG ATP 2.34375
4 4XCL AGS 3.09278
5 1GKZ ADP 3.09278
6 2GFD RDA 3.09278
7 4ITU 1HS 3.09278
8 1BGQ RDC 3.60825
9 3GYT DL4 3.60825
10 5X20 NAD 3.60825
11 1KOL NAD 4.12371
12 4P4T GDP 4.12371
13 5UC4 83S 4.63918
14 4IVG ANP 4.63918
15 4IPE ANP 4.63918
16 1RM0 NAI 4.63918
17 2IYF UDP 4.63918
18 1I58 ADP 4.7619
19 1I58 ACP 4.7619
20 2O1V ADP 5.15464
21 5FB3 NDP 5.15464
22 3ALN ANP 5.15464
23 5FPN KYD 5.6701
24 2I6A 5I5 5.6701
25 1TID ATP 5.88235
26 5IDM ANP 6.14525
27 1UXG FUM 6.14887
28 1UXG NAD 6.14887
29 4WGF HX2 6.18557
30 5FMD NYT 6.18557
31 5J6A P46 6.70103
32 3WQQ IB3 6.70103
33 3WQQ NDP 6.70103
34 2ZKJ ADP 7.2165
35 4B7P 9UN 7.2165
36 1YC4 43P 7.2165
37 2YI0 YI0 7.2165
38 5GVL PLG 7.2165
39 5GVL GI8 7.2165
40 1QG6 NAD 7.2165
41 1QG6 TCL 7.2165
42 1ZXM ANP 7.73196
43 2G86 UMP 7.73196
44 2OGA PGU 7.73196
45 1Y8O ADP 7.8125
46 1USF NAP 8.42697
47 1USF FMN 8.42697
48 3D36 ADP 9.27835
49 4BIX ADP 9.27835
50 4KVL PLM 9.27835
51 3K60 ADP 10.3093
52 3EMY IVA VAL VAL STA ALA STA 10.3093
53 4B5P ACO 10.3093
54 1SJD NPG 10.8247
55 5OF9 ANP 11.3402
56 3H4L ANP 13.4021
57 6D28 NEC 13.4021
58 2C2A ADP 13.4021
59 4L2I FAD 13.4021
60 1TH8 ADP 13.7931
61 4ZL4 4PK 14.433
62 1B63 ANP 14.9485
63 1ID0 ANP 15.1316
64 2XCM ADP 15.2174
65 2HKJ RDC 18.0412
66 5F5R ANP 19.5876
67 5Y3N 8MF 19.5876
68 1QZR ANP 26.2887
69 1QZR CDX 26.2887
70 5M37 9SZ 30
Pocket No.: 2; Query (leader) PDB : 1S14; Ligand: NOV; Similar sites found with APoc: 23
This union binding pocket(no: 2) in the query (biounit: 1s14.bio1) has 14 residues
No: Leader PDB Ligand Sequence Similarity
1 3BPX SAL None
2 4OMJ 2TX 2.06186
3 3W8X FTK 2.57732
4 3W8X FAD 2.57732
5 1H82 FAD 3.60825
6 4GCZ ADP 3.60825
7 2CNT COA 3.75
8 1RHC F42 ACN 4.12371
9 4R38 RBF 4.28571
10 4H6U ACO 4.63918
11 3RS8 APR 5.15464
12 1WKR IVA VAL VAL STA ALA STA 5.15464
13 4WAS NAP 5.6701
14 4PL9 ADP 6.01093
15 5XQL C2E 6.70103
16 5CG1 NAD BBN 7.2165
17 3GPO APR 9.52381
18 1RM6 FAD 10.3093
19 5B4B LP5 11.3402
20 5JFL NAD 12.8866
21 4L2I NAD 13.4021
22 4KVX ACO 23.0769
23 4LNU GDP 23.6686
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