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 35 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 29 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 15 families.
1 4DDS Ki = 9.7 uM 0J7 C18 H13 N7 O c1cc(cc(c1....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 0J7; Similar ligands found: 7
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 0J6 0.511905 0.951219
7 0JB 0.506024 0.886364
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4DDS; Ligand: 0J7; Similar sites found: 22
This union binding pocket(no: 1) in the query (biounit: 4dds.bio2) has 16 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3HUN ZZ7 0.0001798 0.4892 1.90114
2 2IMP NAI 0.04516 0.4 1.90114
3 3OV6 MK0 0.02891 0.40368 3.04183
4 5IQD GNP 0.04315 0.40006 3.04183
5 5IQD RIO 0.04502 0.40006 3.04183
6 4CS4 AXZ 0.02474 0.42007 3.42205
7 3UEC ALA ARG TPO LYS 0.001458 0.46528 3.42466
8 4JBL MET 0.008547 0.41361 3.80228
9 4CNK FAD 0.04176 0.40365 3.80228
10 1I0B PEL 0.02477 0.40156 3.80228
11 4KQR VPP 0.00001023 0.55602 4.18251
12 1YQS BSA 0.0001431 0.52484 4.18251
13 2EFX NFA 0.0005987 0.4611 4.56274
14 3I7V B4P 0.03173 0.41103 5.97015
15 5EOB 5QQ 0.02131 0.42902 6.46388
16 2J9D ADP 0.01971 0.40098 6.72269
17 3IHB GLU 0.008675 0.41879 7.22433
18 5BUK FAD 0.03733 0.41055 7.98479
19 4K91 SIN 0.0001998 0.50186 8.36502
20 2VGK REZ 0.0006927 0.4073 10.2662
21 3NOJ PYR 0.04248 0.40125 13.0252
22 5TVM PUT 0.01351 0.40619 21.1765
Pocket No.: 2; Query (leader) PDB : 4DDS; Ligand: 0J7; 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: 4dds.bio2) has 7 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 4DDS; Ligand: 0J7; 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: 4dds.bio1) has 4 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 4DDS; Ligand: 0J7; 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: 4dds.bio1) has 5 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 4DDS; Ligand: 0J7; Similar sites found: 5
This union binding pocket(no: 5) in the query (biounit: 4dds.bio1) has 17 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4USI ATP 0.006342 0.42077 None
2 4JZX 476 0.01034 0.40318 3.04183
3 5UAO FAD 0.03224 0.40789 3.42205
4 4K79 GAL A2G 0.00931 0.41417 4.09091
5 5GM9 CBK 0.01464 0.41483 15.0235
Feedback