Receptor
PDB id Resolution Class Description Source Keywords
4UNR 1.98 Å EC: 2.7.4.9 MTB TMK IN COMPLEX WITH COMPOUND 23 MYCOBACTERIUM TUBERCULOSIS TRANSFERASE ATP TMP PHOSPHOTRANSFERASE
Ref.: STRUCTURE GUIDED LEAD GENERATION FOR M. TUBERCULOSI THYMIDYLATE KINASE (MTB TMK): DISCOVERY OF 3-CYANOP AND 1,6-NAPHTHYRIDIN-2-ONE AS POTENT INHIBITORS. J.MED.CHEM. V. 58 753 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
QZE A:1211;
B:1211;
Valid;
Valid;
none;
none;
ic50 = 0.002 uM
408.409 C24 H16 N4 O3 c1cc(...
MG A:1210;
B:1210;
Part of Protein;
Part of Protein;
none;
none;
submit data
24.305 Mg [Mg+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4UNR 1.98 Å EC: 2.7.4.9 MTB TMK IN COMPLEX WITH COMPOUND 23 MYCOBACTERIUM TUBERCULOSIS TRANSFERASE ATP TMP PHOSPHOTRANSFERASE
Ref.: STRUCTURE GUIDED LEAD GENERATION FOR M. TUBERCULOSI THYMIDYLATE KINASE (MTB TMK): DISCOVERY OF 3-CYANOP AND 1,6-NAPHTHYRIDIN-2-ONE AS POTENT INHIBITORS. J.MED.CHEM. V. 58 753 2015
Members (16)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 9 families.
1 4UNP Kd = 590 uM TXW C12 H14 N2 O CCCc1cc2c(....
2 1N5I - TMP C10 H15 N2 O8 P CC1=CN(C(=....
3 1GSI - TMP C10 H15 N2 O8 P CC1=CN(C(=....
4 1GTV - TMP C10 H15 N2 O8 P CC1=CN(C(=....
5 4UNS ic50 = 0.2 uM QZ3 C19 H18 N4 O3 S CCc1cc2c(c....
6 4UNR ic50 = 0.002 uM QZE C24 H16 N4 O3 c1cc(c2c(c....
7 4UNN ic50 = 0.42 uM QZZ C20 H14 N2 O4 COc1cccc(c....
8 1MRN Ki = 30 uM T5A C20 H30 N7 O23 P5 CC1=CN(C(=....
9 1W2G Ki = 27 uM THM C10 H14 N2 O5 CC1=CN(C(=....
10 1N5K - TMP C10 H15 N2 O8 P CC1=CN(C(=....
11 1N5L - TMP C10 H15 N2 O8 P CC1=CN(C(=....
12 1W2H Ki ~ 10 uM ATM C10 H14 N5 O7 P CC1=CN(C(=....
13 1N5J - TTP C10 H17 N2 O14 P3 CC1=CN(C(=....
14 1MRS Ki = 110 uM 5HU C10 H15 N2 O9 P C1[C@@H]([....
15 4UNQ ic50 = 0.24 uM H6D C14 H9 F3 N2 O3 S C[S@@](=O)....
16 1G3U - TMP C10 H15 N2 O8 P CC1=CN(C(=....
70% Homology Family (16)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 9 families.
1 4UNP Kd = 590 uM TXW C12 H14 N2 O CCCc1cc2c(....
2 1N5I - TMP C10 H15 N2 O8 P CC1=CN(C(=....
3 1GSI - TMP C10 H15 N2 O8 P CC1=CN(C(=....
4 1GTV - TMP C10 H15 N2 O8 P CC1=CN(C(=....
5 4UNS ic50 = 0.2 uM QZ3 C19 H18 N4 O3 S CCc1cc2c(c....
6 4UNR ic50 = 0.002 uM QZE C24 H16 N4 O3 c1cc(c2c(c....
7 4UNN ic50 = 0.42 uM QZZ C20 H14 N2 O4 COc1cccc(c....
8 1MRN Ki = 30 uM T5A C20 H30 N7 O23 P5 CC1=CN(C(=....
9 1W2G Ki = 27 uM THM C10 H14 N2 O5 CC1=CN(C(=....
10 1N5K - TMP C10 H15 N2 O8 P CC1=CN(C(=....
11 1N5L - TMP C10 H15 N2 O8 P CC1=CN(C(=....
12 1W2H Ki ~ 10 uM ATM C10 H14 N5 O7 P CC1=CN(C(=....
13 1N5J - TTP C10 H17 N2 O14 P3 CC1=CN(C(=....
14 1MRS Ki = 110 uM 5HU C10 H15 N2 O9 P C1[C@@H]([....
15 4UNQ ic50 = 0.24 uM H6D C14 H9 F3 N2 O3 S C[S@@](=O)....
16 1G3U - TMP C10 H15 N2 O8 P CC1=CN(C(=....
50% Homology Family (16)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 4UNP Kd = 590 uM TXW C12 H14 N2 O CCCc1cc2c(....
2 1N5I - TMP C10 H15 N2 O8 P CC1=CN(C(=....
3 1GSI - TMP C10 H15 N2 O8 P CC1=CN(C(=....
4 1GTV - TMP C10 H15 N2 O8 P CC1=CN(C(=....
5 4UNS ic50 = 0.2 uM QZ3 C19 H18 N4 O3 S CCc1cc2c(c....
6 4UNR ic50 = 0.002 uM QZE C24 H16 N4 O3 c1cc(c2c(c....
7 4UNN ic50 = 0.42 uM QZZ C20 H14 N2 O4 COc1cccc(c....
8 1MRN Ki = 30 uM T5A C20 H30 N7 O23 P5 CC1=CN(C(=....
9 1W2G Ki = 27 uM THM C10 H14 N2 O5 CC1=CN(C(=....
10 1N5K - TMP C10 H15 N2 O8 P CC1=CN(C(=....
11 1N5L - TMP C10 H15 N2 O8 P CC1=CN(C(=....
12 1W2H Ki ~ 10 uM ATM C10 H14 N5 O7 P CC1=CN(C(=....
13 1N5J - TTP C10 H17 N2 O14 P3 CC1=CN(C(=....
14 1MRS Ki = 110 uM 5HU C10 H15 N2 O9 P C1[C@@H]([....
15 4UNQ ic50 = 0.24 uM H6D C14 H9 F3 N2 O3 S C[S@@](=O)....
16 1G3U - TMP C10 H15 N2 O8 P CC1=CN(C(=....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: QZE; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 QZE 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4UNR; Ligand: QZE; Similar sites found: 2
This union binding pocket(no: 1) in the query (biounit: 4unr.bio1) has 31 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1E2K TMC 0.008551 0.40619 4.7619
2 5LX9 OLA 0.00168 0.4444 6.66667
Pocket No.: 2; Query (leader) PDB : 4UNR; Ligand: QZE; Similar sites found: 11
This union binding pocket(no: 2) in the query (biounit: 4unr.bio2) has 23 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2ALG HP6 0.009732 0.40435 None
2 2ALG DAO 0.009732 0.40435 None
3 4OIV XX9 0.02994 0.40124 1.42857
4 1R5L VIV 0.005014 0.42248 2.85714
5 3V66 D3A 0.02031 0.41045 3.33333
6 3WCA FPS 0.01639 0.4001 3.80952
7 4H07 IPH 0.01792 0.40226 3.8961
8 5A4W QCT 0.03176 0.40267 4.28571
9 3D5Z FUB AHR AHR 0.001358 0.43923 6.19048
10 5LWY OLA 0.004101 0.41767 6.66667
11 5C2H 4PX 0.01821 0.41085 22.381
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