Receptor
PDB id Resolution Class Description Source Keywords
4DDY 1.36 Å EC: 3.5.2.6 CTX-M-9 CLASS A BETA-LACTAMASE COMPLEXED WITH COMPOUND 10 ESCHERICHIA COLI CTX-M MOLECULAR DOCKING FRAGMENT INHIBITOR HYDROLASE-HYDINHIBITOR COMPLEX
Ref.: STRUCTURE-BASED DESIGN OF POTENT AND LIGAND-EFFICIE INHIBITORS OF CTX-M CLASS A BETA-LACTAMASE J.MED.CHEM. V. 55 2163 2012
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
DMS A:305;
A:306;
B:309;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
78.133 C2 H6 O S CS(=O...
DN6 A:301;
A:302;
A:303;
A:304;
B:301;
B:302;
B:303;
B:304;
B:305;
B:306;
B:307;
B:308;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
Ki = 21 uM
333.268 C15 H10 F3 N5 O c1cc(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4DDY 1.36 Å EC: 3.5.2.6 CTX-M-9 CLASS A BETA-LACTAMASE COMPLEXED WITH COMPOUND 10 ESCHERICHIA COLI CTX-M MOLECULAR DOCKING FRAGMENT INHIBITOR HYDROLASE-HYDINHIBITOR COMPLEX
Ref.: STRUCTURE-BASED DESIGN OF POTENT AND LIGAND-EFFICIE INHIBITORS OF CTX-M CLASS A BETA-LACTAMASE J.MED.CHEM. V. 55 2163 2012
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 35 families.
1 4DDY Ki = 21 uM DN6 C15 H10 F3 N5 O c1cc(cc(c1....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 29 families.
1 4DDY Ki = 21 uM DN6 C15 H10 F3 N5 O c1cc(cc(c1....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 15 families.
1 4DDY Ki = 21 uM DN6 C15 H10 F3 N5 O c1cc(cc(c1....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: DN6; Similar ligands found: 7
No: Ligand ECFP6 Tc MDL keys Tc
1 DN6 1 1
2 F13 0.707692 0.933333
3 DN8 0.681818 0.891304
4 0J7 0.630137 0.866667
5 DN3 0.616438 0.684211
6 0J6 0.564103 0.866667
7 0JB 0.5 0.8125
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4DDY; Ligand: DN6; Similar sites found: 22
This union binding pocket(no: 1) in the query (biounit: 4ddy.bio2) has 16 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4USI ATP 0.006607 0.42424 None
2 3HUN ZZ7 0.0001825 0.48889 1.90114
3 5TPR NAD 0.01591 0.41812 2.6616
4 5IQD RIO 0.03408 0.40641 3.04183
5 5IQD GNP 0.03262 0.40641 3.04183
6 3OV6 MK0 0.02595 0.40608 3.04183
7 4YNU FAD 0.03626 0.41203 3.42205
8 4YNU LGC 0.04972 0.40766 3.42205
9 3UEC ALA ARG TPO LYS 0.001148 0.4717 3.42466
10 4JBL MET 0.01306 0.4045 3.80228
11 4KQR VPP 0.00001976 0.4741 4.18251
12 2EFX NFA 0.001103 0.44864 4.56274
13 3I7V B4P 0.02849 0.41972 5.97015
14 5EOB 5QQ 0.01924 0.4314 6.46388
15 3IHB GLU 0.01212 0.41068 7.22433
16 5BUK FAD 0.04313 0.4072 7.98479
17 4K91 SIN 0.0001856 0.50859 8.36502
18 2VGK REZ 0.000534 0.47893 10.2662
19 3NOJ PYR 0.04296 0.40188 13.0252
20 5GM9 CBK 0.01114 0.42476 15.0235
21 5EYK 5U5 0.02345 0.40321 15.2542
22 5TVM PUT 0.009337 0.41803 21.1765
Pocket No.: 2; Query (leader) PDB : 4DDY; Ligand: DN6; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 4ddy.bio2) has 4 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 4DDY; Ligand: DN6; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 4ddy.bio2) has 8 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 4DDY; Ligand: DN6; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 4ddy.bio2) has 8 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 4DDY; Ligand: DN6; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 5) in the query (biounit: 4ddy.bio2) has 6 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 4DDY; Ligand: DN6; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 6) in the query (biounit: 4ddy.bio2) has 1 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 7; Query (leader) PDB : 4DDY; Ligand: DN6; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 7) in the query (biounit: 4ddy.bio2) has 5 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 8; Query (leader) PDB : 4DDY; Ligand: DN6; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 8) in the query (biounit: 4ddy.bio2) has 8 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 9; Query (leader) PDB : 4DDY; Ligand: DN6; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 9) in the query (biounit: 4ddy.bio1) has 16 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 10; Query (leader) PDB : 4DDY; Ligand: DN6; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 10) in the query (biounit: 4ddy.bio1) has 8 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 11; Query (leader) PDB : 4DDY; Ligand: DN6; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 11) in the query (biounit: 4ddy.bio1) has 2 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 12; Query (leader) PDB : 4DDY; Ligand: DN6; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 12) in the query (biounit: 4ddy.bio1) has 9 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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