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 6 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 4 families.
1 4HZ0 - 1AV C13 H9 N7 S c1cc(cnc1)....
2 1S14 - NOV C31 H36 N2 O11 Cc1c(ccc2c....
50% Homology Family (9)
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 6KZV ic50 = 5.4 uM E0F C24 H27 N3 O2 CN(Cc1cccc....
5 6Y8O - NOV C31 H36 N2 O11 Cc1c(ccc2c....
6 4GEE Ki < 1 nM 0WT C17 H18 Cl N7 O CCc1c(c2c(....
7 4GGL Ki < 1 nM CJC C19 H19 Cl N8 O S CCc1c(c2c(....
8 4HZ0 - 1AV C13 H9 N7 S c1cc(cnc1)....
9 1S14 - NOV C31 H36 N2 O11 Cc1c(ccc2c....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 1AV; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 1AV 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: 1AV; Similar ligands found: 100
No: Ligand Similarity coefficient
1 9KQ 0.9519
2 X8E 0.9495
3 36I 0.9449
4 YEX 0.9316
5 CFK 0.9292
6 XEZ 0.9285
7 362 0.9256
8 TQ1 0.9238
9 4UB 0.9196
10 8HH 0.9129
11 BHF 0.9128
12 NU3 0.9115
13 QUE 0.9084
14 IK1 0.9067
15 YL3 0.9061
16 697 0.9045
17 553 0.9022
18 5E1 0.9021
19 HM5 0.8996
20 HKK 0.8995
21 244 0.8995
22 BU7 0.8981
23 34L 0.8980
24 KMP 0.8970
25 6TJ 0.8951
26 041 0.8943
27 LU2 0.8927
28 AGI 0.8910
29 4V9 0.8883
30 S0K 0.8882
31 2HW 0.8875
32 5E2 0.8875
33 O9Z 0.8856
34 5DN 0.8851
35 BJ4 0.8849
36 2T6 0.8846
37 CQU 0.8842
38 MYC 0.8841
39 EDZ 0.8841
40 8E3 0.8831
41 0H5 0.8825
42 ZZ4 0.8823
43 BUX 0.8819
44 7BD 0.8807
45 NAR 0.8802
46 3WL 0.8796
47 MRI 0.8796
48 14I 0.8792
49 SGW 0.8792
50 IRG 0.8785
51 ZO0 0.8780
52 P9I 0.8771
53 O9Q 0.8768
54 9XZ 0.8755
55 8M5 0.8753
56 ZRM 0.8753
57 O9T 0.8745
58 H32 0.8742
59 MHB 0.8738
60 BZC 0.8732
61 5KN 0.8722
62 66P 0.8718
63 Y3 0.8718
64 BL6 0.8715
65 64F 0.8713
66 K8W 0.8698
67 IZA 0.8689
68 JT2 0.8686
69 Z3A 0.8685
70 CC6 0.8685
71 BL7 0.8683
72 35X 0.8680
73 CK8 0.8679
74 DN8 0.8678
75 499 0.8672
76 DQH 0.8670
77 1D1 0.8661
78 L0F 0.8659
79 C9Q 0.8657
80 MYU 0.8657
81 8XT 0.8648
82 BTD 0.8644
83 4VB 0.8640
84 6JP 0.8639
85 GMB 0.8633
86 3TI 0.8632
87 8EC 0.8628
88 8MY 0.8622
89 Q7U 0.8620
90 8E6 0.8620
91 AV6 0.8619
92 GDK 0.8608
93 P5W 0.8598
94 CMG 0.8583
95 J8G 0.8581
96 K6N 0.8574
97 6FX 0.8567
98 RDL 0.8558
99 DMB 0.8549
100 JTF 0.8547
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4HZ0; Ligand: 1AV; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 4hz0.bio2) has 11 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4HZ0; Ligand: 1AV; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 4hz0.bio1) has 11 residues
No: Leader PDB Ligand Sequence Similarity
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