Receptor
PDB id Resolution Class Description Source Keywords
5DTK 1.6 Å EC: 3.5.2.6 FRAGMENTS BOUND TO THE OXA-48 BETA-LACTAMASE: COMPOUND 17 KLEBSIELLA PNEUMONIAE INHIBITOR COMPLEX FRAGMENT LACTAMASE HYDROLASE
Ref.: SCREENING AND DESIGN OF INHIBITOR SCAFFOLDS FOR THE ANTIBIOTIC RESISTANCE OXACILLINASE-48 (OXA-48) THRO SURFACE PLASMON RESONANCE SCREENING. J.MED.CHEM. V. 59 5542 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
EDO C:302;
D:302;
B:302;
C:306;
A:304;
C:303;
A:303;
C:305;
A:302;
A:305;
B:303;
C:304;
B:304;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
62.068 C2 H6 O2 C(CO)...
5F3 C:307;
B:301;
A:306;
D:301;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
ic50 = 18 uM
276.289 C17 H12 N2 O2 c1cnc...
CL A:301;
C:301;
Invalid;
Invalid;
none;
none;
submit data
35.453 Cl [Cl-]
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5DTK 1.6 Å EC: 3.5.2.6 FRAGMENTS BOUND TO THE OXA-48 BETA-LACTAMASE: COMPOUND 17 KLEBSIELLA PNEUMONIAE INHIBITOR COMPLEX FRAGMENT LACTAMASE HYDROLASE
Ref.: SCREENING AND DESIGN OF INHIBITOR SCAFFOLDS FOR THE ANTIBIOTIC RESISTANCE OXACILLINASE-48 (OXA-48) THRO SURFACE PLASMON RESONANCE SCREENING. J.MED.CHEM. V. 59 5542 2016
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 35 families.
1 5DTT ic50 = 250 uM 5F5 C10 H7 N O2 S c1cc(cc(c1....
2 5DTK ic50 = 18 uM 5F3 C17 H12 N2 O2 c1cnccc1c2....
3 5DVA ic50 = 250 uM 5FL C12 H9 N O2 c1cc(cc(c1....
4 5DTS ic50 = 240 uM 5F8 C12 H9 N O2 c1cc(cc(c1....
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 29 families.
1 5DTT ic50 = 250 uM 5F5 C10 H7 N O2 S c1cc(cc(c1....
2 5DTK ic50 = 18 uM 5F3 C17 H12 N2 O2 c1cnccc1c2....
3 5DVA ic50 = 250 uM 5FL C12 H9 N O2 c1cc(cc(c1....
4 5DTS ic50 = 240 uM 5F8 C12 H9 N O2 c1cc(cc(c1....
50% Homology Family (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 15 families.
1 5DTT ic50 = 250 uM 5F5 C10 H7 N O2 S c1cc(cc(c1....
2 5DTK ic50 = 18 uM 5F3 C17 H12 N2 O2 c1cnccc1c2....
3 5DVA ic50 = 250 uM 5FL C12 H9 N O2 c1cc(cc(c1....
4 5DTS ic50 = 240 uM 5F8 C12 H9 N O2 c1cc(cc(c1....
5 4K0W - CIT C6 H8 O7 C(C(=O)O)C....
6 4JF5 - FLC C6 H5 O7 C(C(=O)[O-....
7 5TG5 - JW8 C9 H12 B N O4 S B(c1ccc(cc....
8 2WGV - CIT C6 H8 O7 C(C(=O)O)C....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 5F3; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 5F3 1 1
2 5FL 0.55814 0.9
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5DTK; Ligand: 5F3; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 5dtk.bio1) has 14 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 5DTK; Ligand: 5F3; Similar sites found: 14
This union binding pocket(no: 2) in the query (biounit: 5dtk.bio1) has 15 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5VKT NAP 0.0268 0.40919 2.26415
2 4UA7 3GK 0.0001554 0.49223 2.28137
3 4UAA 3GK 0.000151 0.47616 2.28137
4 4K91 SIN 0.001301 0.46788 3.01887
5 1JOC ITP 0.007106 0.41518 4
6 3HUN ZZ7 0.00008176 0.50227 4.15094
7 1YQS BSA 0.006325 0.44555 4.15094
8 3TWO NDP 0.02311 0.41811 4.15094
9 4CUB GAL NAG 0.02147 0.40064 5.46448
10 2BD0 NAP 0.02433 0.4137 5.7377
11 1IY8 NAD 0.02464 0.41227 6.03774
12 1U7Z PMT 0.01059 0.43382 7.9646
13 1EWY FAD 0.01601 0.41419 8.30189
14 4KQR VPP 0.0003801 0.48653 10.566
Pocket No.: 3; Query (leader) PDB : 5DTK; Ligand: 5F3; 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: 5dtk.bio2) has 13 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 5DTK; Ligand: 5F3; 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: 5dtk.bio2) has 16 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 5DTK; Ligand: 5F3; 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: 5dtk.bio3) has 13 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 5DTK; Ligand: 5F3; 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: 5dtk.bio3) has 16 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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