Receptor
PDB id Resolution Class Description Source Keywords
4GGL 1.69 Å EC: 5.99.1.3 PYRROLOPYRIMIDINE INHIBITORS OF DNA GYRASE B AND TOPOISOMERA PART I: STRUCTURE GUIDED DISCOVERY AND OPTIMIZATION OF DUALA GENTS WITH POTENT, BROAD-SPECTRUM ENZYMATIC ACTIVITY ENTEROCOCCUS FAECALIS ATP-BINDING NUCLEOTIDE-BINDING TOPOISOMERASE ATP-BINDING DNA GYRASE NEGATIVELY SUPERCOILS CLOSED CIRCULAR DOUBLE-STRIN AN ATP-DEPENDENT MANNER AND ALSO CATALYZES THE INTERCONVOTHER TOPOLOGICAL ISOMERS OF DOUBLE-STRANDED DNA RINGS ISOISOMERASE INHIBITOR COMPLEX
Ref.: PYRROLOPYRIMIDINE INHIBITORS OF DNA GYRASE B (GYRB) TOPOISOMERASE IV (PARE). PART I: STRUCTURE GUIDED D AND OPTIMIZATION OF DUAL TARGETING AGENTS WITH POTE BROAD-SPECTRUM ENZYMATIC ACTIVITY. BIOORG.MED.CHEM.LETT. V. 23 1529 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CJC A:301;
Valid;
none;
Ki < 1 nM
442.925 C19 H19 Cl N8 O S CCc1c...
GOL A:302;
Invalid;
none;
submit data
92.094 C3 H8 O3 C(C(C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4GGL 1.69 Å EC: 5.99.1.3 PYRROLOPYRIMIDINE INHIBITORS OF DNA GYRASE B AND TOPOISOMERA PART I: STRUCTURE GUIDED DISCOVERY AND OPTIMIZATION OF DUALA GENTS WITH POTENT, BROAD-SPECTRUM ENZYMATIC ACTIVITY ENTEROCOCCUS FAECALIS ATP-BINDING NUCLEOTIDE-BINDING TOPOISOMERASE ATP-BINDING DNA GYRASE NEGATIVELY SUPERCOILS CLOSED CIRCULAR DOUBLE-STRIN AN ATP-DEPENDENT MANNER AND ALSO CATALYZES THE INTERCONVOTHER TOPOLOGICAL ISOMERS OF DOUBLE-STRANDED DNA RINGS ISOISOMERASE INHIBITOR COMPLEX
Ref.: PYRROLOPYRIMIDINE INHIBITORS OF DNA GYRASE B (GYRB) TOPOISOMERASE IV (PARE). PART I: STRUCTURE GUIDED D AND OPTIMIZATION OF DUAL TARGETING AGENTS WITH POTE BROAD-SPECTRUM ENZYMATIC ACTIVITY. BIOORG.MED.CHEM.LETT. V. 23 1529 2013
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 14 families.
1 4GEE Ki < 1 nM 0WT C17 H18 Cl N7 O CCc1c(c2c(....
2 4GGL Ki < 1 nM CJC C19 H19 Cl N8 O S CCc1c(c2c(....
3 4HXW Ki = 2 nM 1A0 C19 H19 Cl N8 S CCc1c(c2c(....
4 4GFN Ki = 5 nM SUY C17 H18 Cl N7 S CCc1c(c2c(....
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 11 families.
1 4GEE Ki < 1 nM 0WT C17 H18 Cl N7 O CCc1c(c2c(....
2 4GGL Ki < 1 nM CJC C19 H19 Cl N8 O S CCc1c(c2c(....
3 4HXW Ki = 2 nM 1A0 C19 H19 Cl N8 S CCc1c(c2c(....
4 4GFN Ki = 5 nM SUY C17 H18 Cl N7 S CCc1c(c2c(....
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: CJC; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 CJC 1 1
2 1A0 0.598131 0.873239
3 19X 0.5625 0.985915
4 SUY 0.436364 0.833333
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4GGL; Ligand: CJC; Similar sites found: 44
This union binding pocket(no: 1) in the query (biounit: 4ggl.bio1) has 18 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3MTX PGT 0.01488 0.41203 None
2 3A0T ADP 0.007519 0.40961 0.930233
3 1ECM TSA 0.01471 0.402 0.930233
4 1YP1 LYS ASN LEU 0.01713 0.40313 1.48515
5 4XCL AGS 0.000287 0.43419 1.86047
6 1QY8 RDI 0.00003416 0.51186 2.32558
7 3AQT RCO 0.008163 0.42053 2.7907
8 1QKQ MAN 0.0007542 0.47514 2.8169
9 1U72 NDP 0.02216 0.42093 3.25581
10 3IHB GLU 0.01424 0.40425 3.25581
11 4XMF HSM 0.005444 0.43362 3.26087
12 1BGQ RDC 0.0001891 0.40434 4
13 1OYF MHN 0.007728 0.42251 4.13223
14 2GFD RDA 0.00006127 0.43648 4.18605
15 1ZX5 LFR 0.01088 0.41323 4.18605
16 3SAO DBH 0.02324 0.41234 4.375
17 3NMQ 7PP 0.001933 0.43007 5.02092
18 1LSH PLD 0.01451 0.41009 5.11628
19 1RYD GLC 0.01926 0.40276 5.5814
20 3K60 ADP 0.0008262 0.46896 6.04651
21 2O1V ADP 0.0002502 0.4562 6.51163
22 5IDM ANP 0.0001411 0.4865 6.70391
23 2C2A ADP 0.0003028 0.44953 7.44186
24 5F5R ANP 0.0005988 0.43444 7.44186
25 4AGQ P96 0.004475 0.42549 8.37209
26 1GKZ ADP 0.0003086 0.47333 8.83721
27 1GJW GLC 0.01012 0.41482 10.2326
28 2IOR ADP 0.0002409 0.49566 10.6977
29 1N62 MCN 0.01823 0.4132 10.8434
30 1TH8 ADP 0.0006345 0.43954 11.1628
31 5Y3N 8MF 0.002012 0.43884 11.6279
32 1B63 ANP 0.0003428 0.41831 11.6279
33 3D36 ADP 0.002693 0.4043 11.6279
34 1TID ATP 0.003701 0.40335 11.7647
35 4B7P 9UN 0.00002526 0.5645 12.093
36 1YC4 43P 0.00001727 0.51381 12.1212
37 3H4L ANP 0.0003161 0.47721 13.4884
38 1ID0 ANP 0.005172 0.4072 13.8158
39 4GCZ ADP 0.002234 0.43176 15.3488
40 1Q19 SSC 0.007997 0.42103 16.2791
41 1I58 ADP 0.0001317 0.48259 17.9894
42 1I58 ACP 0.001024 0.45351 17.9894
43 1Y8O ADP 0.00008932 0.50282 27.907
44 2XCM ADP 0.0002577 0.46947 29.7297
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