Receptor
PDB id Resolution Class Description Source Keywords
4DDS 1.36 Å EC: 3.5.2.6 CTX-M-9 CLASS A BETA-LACTAMASE COMPLEXED WITH COMPOUND 11 ESCHERICHIA COLI CTX-M MOLECULAR DOCKING FRAGMENT HYDROLASE-HYDROLASE INHICOMPLEX
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
0J7 A:301;
A:302;
A:303;
B:301;
B:302;
 Valid;
Valid;
Valid;
Valid;
Valid;
 none;
none;
none;
none;
none;
 Ki = 9.7 uM
343.342 C18 H13 N7 O c1cc(...
DMS B:303;
 Invalid;
 none;
 submit data
78.133 C2 H6 O S CS(=O...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4DDS 1.36 Å EC: 3.5.2.6 CTX-M-9 CLASS A BETA-LACTAMASE COMPLEXED WITH COMPOUND 11 ESCHERICHIA COLI CTX-M MOLECULAR DOCKING FRAGMENT HYDROLASE-HYDROLASE INHICOMPLEX
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 48 families.
1 4DDS Ki = 9.7 uM 0J7 C18 H13 N7 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 41 families.
1 4DDS Ki = 9.7 uM 0J7 C18 H13 N7 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 23 families.
1 4DDS Ki = 9.7 uM 0J7 C18 H13 N7 O c1cc(cc(c1....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 0J7; Similar ligands found: 12
No: Ligand ECFP6 Tc MDL keys Tc
1 0J7 1 1
2 F13 0.633803 0.886364
3 DN8 0.633803 0.886364
4 DN6 0.630137 0.866667
5 DN3 0.576923 0.735849
6 R6Z 0.518519 0.847826
7 0J6 0.511905 0.951219
8 0JB 0.506024 0.886364
9 MZV 0.5 0.869565
10 J8Y 0.45977 0.701754
11 J1X 0.456522 0.795918
12 V7V 0.415584 0.75
Similar Ligands (3D)
Ligand no: 1; Ligand: 0J7; Similar ligands found: 20
No: Ligand Similarity coefficient
1 3GK 0.9031
2 6M8 0.9007
3 68W 0.8955
4 3XK 0.8926
5 KK8 0.8893
6 6EC 0.8775
7 38O 0.8750
8 8VJ 0.8733
9 Y8L 0.8709
10 EAQ 0.8701
11 304 0.8631
12 XEB 0.8628
13 BH9 0.8623
14 3SE 0.8623
15 5WD 0.8603
16 5XV 0.8585
17 SU2 0.8570
18 Q2N 0.8551
19 2SN 0.8545
20 RF1 0.8543
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4DDS; Ligand: 0J7; 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: 4dds.bio2) has 16 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4DDS; Ligand: 0J7; 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: 4dds.bio2) has 7 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 4DDS; Ligand: 0J7; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 4dds.bio1) has 4 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 4DDS; Ligand: 0J7; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 4dds.bio1) has 5 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 4DDS; Ligand: 0J7; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 5) in the query (biounit: 4dds.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
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