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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 38 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 32 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 17 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: 8
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
8 V7V 0.415584 0.75
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: 41
This union binding pocket(no: 1) in the query (biounit: 4dds.bio2) has 16 residues
No: Leader PDB Ligand Sequence Similarity
1 4USI ATP None
2 1NU4 MLA None
3 3HUN ZZ7 1.90114
4 2IMP NAI 1.90114
5 4WGF HX2 1.95122
6 3ORK AGS 3.04183
7 4Y30 49L 3.04183
8 6CGD GNP 3.04183
9 6CGD AKN 3.04183
10 4Y30 SAH 3.04183
11 3OV6 MK0 3.04183
12 4CS4 ANP 3.42205
13 4CS4 AXZ 3.42205
14 4YNU FAD 3.42205
15 3UEC ALA ARG TPO LYS 3.42466
16 4JBL MET 3.80228
17 4CNK FAD 3.80228
18 1I0B PEL 3.80228
19 1YQS BSA 4.18251
20 4KQR VPP 4.18251
21 1RHC F42 ACN 4.56274
22 2EFX NFA 4.56274
23 3AI3 SOE 4.56274
24 1C3X 8IG 4.94297
25 1NNU NAD 5
26 1NNU TCT 5
27 3I7V B4P 5.97015
28 5EOB 5QQ 6.46388
29 2J9D ADP 6.72269
30 3IHB GLU 7.22433
31 5BUK FAD 7.98479
32 1JOC ITP 8
33 4K91 SIN 8.36502
34 2VGK REZ 10.2662
35 1XHC FAD 10.2662
36 3NOJ PYR 13.0252
37 5K2M ADP 13.2075
38 5TVM PUT 21.1765
39 5TVF PUT 21.1765
40 1VEM GLC GLC 21.673
41 4OKE AMP 23.2143
Pocket No.: 2; Query (leader) PDB : 4DDS; Ligand: 0J7; Similar sites found with APoc: 7
This union binding pocket(no: 2) in the query (biounit: 4dds.bio2) has 7 residues
No: Leader PDB Ligand Sequence Similarity
1 4YMX ARG 2.30769
2 2Q7V FAD 2.6616
3 2GVJ DGB 4.18251
4 5XLX SAH 4.56274
5 4PIV 2W4 5.32319
6 5X2Z 3LM 5.32319
7 1MQ0 BRD 9.28571
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: 1
This union binding pocket(no: 4) in the query (biounit: 4dds.bio1) has 5 residues
No: Leader PDB Ligand Sequence Similarity
1 2GU8 796 20
Pocket No.: 5; Query (leader) PDB : 4DDS; Ligand: 0J7; Similar sites found with APoc: 9
This union binding pocket(no: 5) in the query (biounit: 4dds.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
1 3LDW ZOL 1.14068
2 4JZX 476 3.04183
3 5UAO FAD 3.42205
4 4ZUL UN1 3.80228
5 4K79 GAL A2G 4.09091
6 6ARJ SAH 4.56274
7 5NC1 NAG 5.90717
8 2IMG MLT 11.2583
9 5GM9 CBK 15.0235
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