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Receptor
PDB id Resolution Class Description Source Keywords
3ZM6 1.84 Å EC: 6.3.2.10 CRYSTAL STRUCTURE OF MURF LIGASE IN COMPLEX WITH CYANOTHIOPHENE INHIBITOR STREPTOCOCCUS PNEUMONIAE LIGASE PEPTIDOGLYCAN SYNTHESIS ADP-FORMING ENZYME CELL WASHAPE CELL CYCLE CELL DIVISON NUCLEOTIDE-BINDING ATP-BI
Ref.: STRUCTURE-ACTIVITY RELATIONSHIPS OF NEW CYANOTHIOPH INHIBITORS OF THE ESSENTIAL PEPTIDOGLYCAN BIOSYNTHE ENZYME MURF. EUR.J.MED.CHEM. V. 66C 32 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
2GN A:500;
Valid;
none;
ic50 = 0.3 uM
659.567 C27 H24 Cl2 N8 O4 S2 c1cc(...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3ZM6 1.84 Å EC: 6.3.2.10 CRYSTAL STRUCTURE OF MURF LIGASE IN COMPLEX WITH CYANOTHIOPHENE INHIBITOR STREPTOCOCCUS PNEUMONIAE LIGASE PEPTIDOGLYCAN SYNTHESIS ADP-FORMING ENZYME CELL WASHAPE CELL CYCLE CELL DIVISON NUCLEOTIDE-BINDING ATP-BI
Ref.: STRUCTURE-ACTIVITY RELATIONSHIPS OF NEW CYANOTHIOPH INHIBITORS OF THE ESSENTIAL PEPTIDOGLYCAN BIOSYNTHE ENZYME MURF. EUR.J.MED.CHEM. V. 66C 32 2013
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 2AM1 ic50 = 1 uM 1LG C20 H19 Cl2 N3 O4 S2 c1c(c(cc(c....
2 3ZM6 ic50 = 0.3 uM 2GN C27 H24 Cl2 N8 O4 S2 c1cc(ccc1C....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 2AM1 ic50 = 1 uM 1LG C20 H19 Cl2 N3 O4 S2 c1c(c(cc(c....
2 3ZM6 ic50 = 0.3 uM 2GN C27 H24 Cl2 N8 O4 S2 c1cc(ccc1C....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 2AM1 ic50 = 1 uM 1LG C20 H19 Cl2 N3 O4 S2 c1c(c(cc(c....
2 3ZM6 ic50 = 0.3 uM 2GN C27 H24 Cl2 N8 O4 S2 c1cc(ccc1C....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 2GN; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 2GN 1 1
2 1LG 0.554622 0.866667
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3ZM6; Ligand: 2GN; Similar sites found with APoc: 61
This union binding pocket(no: 1) in the query (biounit: 3zm6.bio1) has 26 residues
No: Leader PDB Ligand Sequence Similarity
1 4NTO 1PW 0.966184
2 1UZ4 IFL 1.13636
3 3S5W ONH 1.2959
4 4GN8 ASO 2.00669
5 4ARE FLC 2.15054
6 1GPJ CIT 2.22772
7 6EXS C3H 2.36559
8 3CL7 HYN 2.92208
9 2DC1 CIT 2.9661
10 1TKU 5RP 3.43137
11 1ZZ7 S0H 3.53535
12 6A6A DAL 3.55556
13 2GGX NPJ 3.75
14 3ITJ CIT 3.84615
15 4A38 BZS 3.86598
16 4YSW NAI 3.87097
17 4YSW FAD 3.87097
18 2PZE ATP 3.93013
19 1V97 FAD 4.08602
20 5GWE GWM 4.19753
21 4KVL PLM 4.30108
22 3T5M AMP 4.46429
23 1TOQ AMG 4.51128
24 1JAC AMG 4.51128
25 5WHU SIA GAL GLC 4.69799
26 4YC9 4C1 4.8913
27 5ZJ5 GDP 4.93827
28 4WBD CIT 5.16129
29 4A59 AMP 5.16129
30 4ITU 1HS 5.20446
31 1PCA CIT 5.45906
32 2F67 12B 5.59006
33 2F2T 5IQ 5.59006
34 5FH7 5XL 5.64516
35 2AF6 BRU 5.81395
36 2WZF BGC 6.02151
37 4EHQ GBL 6.08108
38 5ZIC BMA Z4Y NAG 6.50096
39 1LDN OXM 6.64557
40 1SZ2 BGC 6.92771
41 5Z7B VNL 7.09677
42 4WES HCA 7.09677
43 4G86 BNT 7.74648
44 4YDU ADP 8.43882
45 2XIG CIT 8.66667
46 3GXW SIN 8.73786
47 3TUR DGL 9.05923
48 3TUR 6CL 9.05923
49 1AXD GGL CYW GLY 10.5263
50 4JGP PYR 10.5991
51 4RDN 6MD 10.7784
52 3FIU POP 11.245
53 1TE2 PGA 11.5044
54 5MLJ 9ST 11.6071
55 6BR7 BEF 12.782
56 4HNN LYS 13.0058
57 5N18 8HZ 15.5963
58 3B5J 12D 20.5761
59 2Y69 CHD 21.4286
60 3PMA SCR 27.5862
61 1UGY GLA BGC 28.5714
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