Receptor
PDB id Resolution Class Description Source Keywords
3uwk 1.91 Å EC: 2.7.4.9 STRUCTURE GUIDED DEVELOPMENT OF NOVEL THYMIDINE MIMETICS TAR PSEUDOMONAS AERUGINOSA THYMIDYLATE KINASE: FROM HIT TO LEADG ENERATION PSEUDOMONAS AERUGINOSA THYMIDYLATE KINASE KINASE THYMIDINE TRIPHOSPHATE TRANSFERTRANSFERASE INHIBITOR COMPLEX
Ref.: STRUCTURE GUIDED DEVELOPMENT OF NOVEL THYMIDINE MIM TARGETING PSEUDOMONAS AERUGINOSA THYMIDYLATE KINASE HIT TO LEAD GENERATION. J.MED.CHEM. V. 55 852 2012
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
0DF A:800;
B:801;
Valid;
Valid;
none;
none;
ic50 = 58 uM
225.246 C13 H11 N3 O CN1c2...
MG A:213;
Invalid;
none;
submit data
24.305 Mg [Mg+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3UXM 1.95 Å EC: 2.7.4.9 STRUCTURE GUIDED DEVELOPMENT OF NOVEL THYMIDINE MIMETICS TAR PSEUDOMONAS AERUGINOSA THYMIDYLATE KINASE: FROM HIT TO LEADG ENERATION PSEUDOMONAS AERUGINOSA THYMIDYLATE KINASE THYMIDINE TRIPHOSPHATE TRANSFERASE-TRANINHIBITOR COMPLEX
Ref.: STRUCTURE GUIDED DEVELOPMENT OF NOVEL THYMIDINE MIM TARGETING PSEUDOMONAS AERUGINOSA THYMIDYLATE KINASE HIT TO LEAD GENERATION. J.MED.CHEM. V. 55 852 2012
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 9 families.
1 3UWK ic50 = 58 uM 0DF C13 H11 N3 O CN1c2cc(cn....
2 3UWO ic50 = 20 uM 0DJ C14 H12 N4 O2 CN1c2cc(cn....
3 3UXM ic50 = 17 uM 0DN C10 H13 F N2 O4 CC1=CN(C(=....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 9 families.
1 3UWK ic50 = 58 uM 0DF C13 H11 N3 O CN1c2cc(cn....
2 3UWO ic50 = 20 uM 0DJ C14 H12 N4 O2 CN1c2cc(cn....
3 3UXM ic50 = 17 uM 0DN C10 H13 F N2 O4 CC1=CN(C(=....
50% Homology Family (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 4QGA ic50 = 12 nM 31Z C24 H23 Cl F N3 O5 CC1=CN(C(=....
2 4HLD ic50 = 0.5 nM 16T C22 H22 Cl N3 O6 S CC1=CN(C(=....
3 4QGG ic50 = 1 nM 32C C28 H31 Cl F N3 O5 CC1=CN(C(=....
4 2CCJ - TMP C10 H15 N2 O8 P CC1=CN(C(=....
5 2CCG - TMP C10 H15 N2 O8 P CC1=CN(C(=....
6 4HDC ic50 = 1.2 nM 13Y C28 H32 Cl N3 O5 CC1=CN(C(=....
7 4HEJ ic50 = 24000 nM 14D C24 H24 F3 N3 O3 CC1=CN(C(=....
8 5TMP Kd = 34 nM Z5A C20 H24 N10 O22 P5 CC1=CN(C(=....
9 3UWK ic50 = 58 uM 0DF C13 H11 N3 O CN1c2cc(cn....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 0DF; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 0DF 1 1
2 0DJ 0.584615 0.9
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3UXM; Ligand: 0DN; Similar sites found: 7
This union binding pocket(no: 1) in the query (biounit: 3uxm.bio3) has 14 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4JGT PYR 0.008849 0.41066 3.31754
2 4C1W SLT 0.01769 0.41412 4.25532
3 1PZ1 NAP 0.03717 0.40198 5.21327
4 1JXZ BCA 0.01909 0.41867 9.95261
5 4MZU TDR 0.00744 0.4081 11.8483
6 1NZY BCA 0.01844 0.41948 12.7962
7 1J78 OLA 0.005984 0.42572 18.9573
Pocket No.: 2; Query (leader) PDB : 3UXM; Ligand: 0DN; Similar sites found: 4
This union binding pocket(no: 2) in the query (biounit: 3uxm.bio1) has 17 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4I90 CHT 0.02789 0.40351 4.73934
2 5MGJ 7MX 0.007417 0.41667 5.71429
3 1KI6 AHU 0.009491 0.40905 6.16114
4 1P72 THM 0.00473 0.42878 7.109
Pocket No.: 3; Query (leader) PDB : 3UXM; Ligand: 0DN; Similar sites found: 2
This union binding pocket(no: 3) in the query (biounit: 3uxm.bio2) has 17 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1H9G COA MYR 0.0244 0.40005 2.36967
2 5JO1 6LM 0.01067 0.40825 6.48649
Pocket No.: 4; Query (leader) PDB : 3UXM; Ligand: 0DN; 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: 3uxm.bio5) has 17 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 3UXM; Ligand: 0DN; 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: 3uxm.bio5) has 17 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 3UXM; Ligand: 0DN; Similar sites found: 2
This union binding pocket(no: 6) in the query (biounit: 3uxm.bio6) has 14 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3AGC RCC 0.03338 0.40447 2.89855
2 4G28 0W8 0.004012 0.42714 12.7451
Pocket No.: 7; Query (leader) PDB : 3UXM; Ligand: 0DN; 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: 3uxm.bio6) has 14 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 8; Query (leader) PDB : 3UXM; Ligand: 0DN; 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: 3uxm.bio4) has 14 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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