Receptor
PDB id Resolution Class Description Source Keywords
4HZ0 2.2 Å EC: 5.99.1.- PYRROLOPYRIMIDINE INHIBITORS OF DNA GYRASE B AND TOPOISOMERA PART I: STRUCTURE GUIDED DISCOVERY AND OPTIMIZATION OF DUALA GENTS WITH POTENT, BROAD-SPECTRUM ENZYMATIC ACTIVITY. ESCHERICHIA COLI ATP-BINDING NUCLEOTIDE-BINDING TOPOISOMERASE ATP-BINDING ISOMERASE-ISOMERASE 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
1AV B:301;
A:301;
Valid;
Valid;
none;
none;
submit data
295.322 C13 H9 N7 S c1cc(...
MG A:302;
B:302;
Part of Protein;
Part of Protein;
none;
none;
submit data
24.305 Mg [Mg+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4HZ0 2.2 Å EC: 5.99.1.- PYRROLOPYRIMIDINE INHIBITORS OF DNA GYRASE B AND TOPOISOMERA PART I: STRUCTURE GUIDED DISCOVERY AND OPTIMIZATION OF DUALA GENTS WITH POTENT, BROAD-SPECTRUM ENZYMATIC ACTIVITY. ESCHERICHIA COLI ATP-BINDING NUCLEOTIDE-BINDING TOPOISOMERASE ATP-BINDING ISOMERASE-ISOMERASE 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 (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 4HZ0 - 1AV C13 H9 N7 S c1cc(cnc1)....
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: 1AV; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 1AV 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4HZ0; Ligand: 1AV; Similar sites found: 29
This union binding pocket(no: 1) in the query (biounit: 4hz0.bio2) has 11 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3A0T ADP 0.002739 0.44598 1.97368
2 3NMQ 7PP 0.0001594 0.41166 4.22535
3 2PZM UDP 0.04875 0.40533 4.22535
4 5K8B PDG 0.02237 0.40383 4.22535
5 5FNU L6I 0.04117 0.40161 4.22535
6 1I58 ADP 0.00000628 0.45322 4.7619
7 5F5R ANP 0.0001134 0.51239 5.16432
8 5Y3N 8MF 0.0001827 0.42783 5.16432
9 5IDM ANP 0.00009648 0.53038 6.14525
10 4B7P 9UN 0.0001857 0.55306 6.57277
11 1YC4 43P 0.0000479 0.43674 6.57277
12 3K60 ADP 0.0004756 0.43221 6.57277
13 4BIX ADP 0.001297 0.41465 8.4507
14 4ZL4 4PK 0.02167 0.41436 8.92019
15 1PS9 NAP 0.0304 0.40109 8.92019
16 5JFL NAD 0.02139 0.41932 10.7981
17 1GKZ ADP 0.00001105 0.41809 11.2676
18 1QY8 RDI 0.0002742 0.49782 12.2066
19 3H4L ANP 0.0001671 0.43243 12.2066
20 2C2A ADP 0.0001389 0.40164 12.2066
21 2O1V ADP 0.001001 0.46434 12.6761
22 1IZE IVA VAL VAL STA ALA STA 0.006731 0.4404 13.615
23 1TH8 ADP 0.00004323 0.44979 13.7931
24 1ID0 ANP 0.0001461 0.42546 15.1316
25 2XCM ADP 0.0003079 0.40489 15.2174
26 1Y8O ADP 0.000005298 0.47903 17.9688
27 5DX0 SFG 0.02008 0.42063 19.2488
28 2IOR ADP 0.00009203 0.46047 24.8826
29 5DX1 SFG 0.0347 0.40424 26.3158
Pocket No.: 2; Query (leader) PDB : 4HZ0; Ligand: 1AV; Similar sites found: 5
This union binding pocket(no: 2) in the query (biounit: 4hz0.bio1) has 11 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5X40 ACP 0.02603 0.40348 2.8169
2 3KJI ADP 0.01745 0.40313 3.28639
3 2BRY FAD 0.04872 0.4106 6.57277
4 4L2I NAD 0.007011 0.46007 11.7371
5 4L2I FAD 0.004936 0.46007 11.7371
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