Receptor
PDB id Resolution Class Description Source Keywords
1W2G 2.1 Å EC: 2.7.4.9 CRYSTAL STRUCTURE OF MYCOBACTERIUM TUBERCULOSIS THYMIDYLATE COMPLEXED WITH DEOXYTHYMIDINE (DT) (2.1 A RESOLUTION) MYCOBACTERIUM TUBERCULOSIS MYCOBACTERIUM TUBERCULOSIS THYMIDYLATE KINASE AZT INHIBITMECHANISM TRANSFERASE
Ref.: THE CRYSTAL STRUCTURE OF MYCOBACTERIUM TUBERCULOSIS THYMIDYLATE KINASE IN COMPLEX WITH 3'-AZIDODEOXYTHY MONOPHOSPHATE SUGGESTS A MECHANISM FOR COMPETITIVE INHIBITION BIOCHEMISTRY V. 44 130 2005
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ACT A:1209;
A:1211;
B:1209;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
59.044 C2 H3 O2 CC(=O...
THM A:1210;
B:1210;
Valid;
Valid;
none;
none;
Ki = 27 uM
242.229 C10 H14 N2 O5 CC1=C...
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 (17)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 10 families.
1 4UNP Kd = 590 uM TXW C12 H14 N2 O CCCc1cc2c(....
2 5NR7 ic50 = 0.95 uM YUI C26 H25 Cl N4 O3 CC1=CN(C(=....
3 1N5I - TMP C10 H15 N2 O8 P CC1=CN(C(=....
4 1GSI - TMP C10 H15 N2 O8 P CC1=CN(C(=....
5 1GTV - TMP C10 H15 N2 O8 P CC1=CN(C(=....
6 4UNS ic50 = 0.2 uM QZ3 C19 H18 N4 O3 S CCc1cc2c(c....
7 4UNR ic50 = 0.002 uM QZE C24 H16 N4 O3 c1cc(c2c(c....
8 4UNN ic50 = 0.42 uM QZZ C20 H14 N2 O4 COc1cccc(c....
9 1MRN Ki = 30 uM T5A C20 H30 N7 O23 P5 CC1=CN(C(=....
10 1W2G Ki = 27 uM THM C10 H14 N2 O5 CC1=CN(C(=....
11 1N5K - TMP C10 H15 N2 O8 P CC1=CN(C(=....
12 1N5L - TMP C10 H15 N2 O8 P CC1=CN(C(=....
13 1W2H Ki ~ 10 uM ATM C10 H14 N5 O7 P CC1=CN(C(=....
14 1N5J - TTP C10 H17 N2 O14 P3 CC1=CN(C(=....
15 1MRS Ki = 110 uM 5HU C10 H15 N2 O9 P C1[C@@H]([....
16 4UNQ ic50 = 0.24 uM H6D C14 H9 F3 N2 O3 S C[S@@](=O)....
17 1G3U - TMP C10 H15 N2 O8 P CC1=CN(C(=....
70% Homology Family (17)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 10 families.
1 4UNP Kd = 590 uM TXW C12 H14 N2 O CCCc1cc2c(....
2 5NR7 ic50 = 0.95 uM YUI C26 H25 Cl N4 O3 CC1=CN(C(=....
3 1N5I - TMP C10 H15 N2 O8 P CC1=CN(C(=....
4 1GSI - TMP C10 H15 N2 O8 P CC1=CN(C(=....
5 1GTV - TMP C10 H15 N2 O8 P CC1=CN(C(=....
6 4UNS ic50 = 0.2 uM QZ3 C19 H18 N4 O3 S CCc1cc2c(c....
7 4UNR ic50 = 0.002 uM QZE C24 H16 N4 O3 c1cc(c2c(c....
8 4UNN ic50 = 0.42 uM QZZ C20 H14 N2 O4 COc1cccc(c....
9 1MRN Ki = 30 uM T5A C20 H30 N7 O23 P5 CC1=CN(C(=....
10 1W2G Ki = 27 uM THM C10 H14 N2 O5 CC1=CN(C(=....
11 1N5K - TMP C10 H15 N2 O8 P CC1=CN(C(=....
12 1N5L - TMP C10 H15 N2 O8 P CC1=CN(C(=....
13 1W2H Ki ~ 10 uM ATM C10 H14 N5 O7 P CC1=CN(C(=....
14 1N5J - TTP C10 H17 N2 O14 P3 CC1=CN(C(=....
15 1MRS Ki = 110 uM 5HU C10 H15 N2 O9 P C1[C@@H]([....
16 4UNQ ic50 = 0.24 uM H6D C14 H9 F3 N2 O3 S C[S@@](=O)....
17 1G3U - TMP C10 H15 N2 O8 P CC1=CN(C(=....
50% Homology Family (17)
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 5NR7 ic50 = 0.95 uM YUI C26 H25 Cl N4 O3 CC1=CN(C(=....
3 1N5I - TMP C10 H15 N2 O8 P CC1=CN(C(=....
4 1GSI - TMP C10 H15 N2 O8 P CC1=CN(C(=....
5 1GTV - TMP C10 H15 N2 O8 P CC1=CN(C(=....
6 4UNS ic50 = 0.2 uM QZ3 C19 H18 N4 O3 S CCc1cc2c(c....
7 4UNR ic50 = 0.002 uM QZE C24 H16 N4 O3 c1cc(c2c(c....
8 4UNN ic50 = 0.42 uM QZZ C20 H14 N2 O4 COc1cccc(c....
9 1MRN Ki = 30 uM T5A C20 H30 N7 O23 P5 CC1=CN(C(=....
10 1W2G Ki = 27 uM THM C10 H14 N2 O5 CC1=CN(C(=....
11 1N5K - TMP C10 H15 N2 O8 P CC1=CN(C(=....
12 1N5L - TMP C10 H15 N2 O8 P CC1=CN(C(=....
13 1W2H Ki ~ 10 uM ATM C10 H14 N5 O7 P CC1=CN(C(=....
14 1N5J - TTP C10 H17 N2 O14 P3 CC1=CN(C(=....
15 1MRS Ki = 110 uM 5HU C10 H15 N2 O9 P C1[C@@H]([....
16 4UNQ ic50 = 0.24 uM H6D C14 H9 F3 N2 O3 S C[S@@](=O)....
17 1G3U - TMP C10 H15 N2 O8 P CC1=CN(C(=....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: THM; Similar ligands found: 73
No: Ligand ECFP6 Tc MDL keys Tc
1 THM 1 1
2 LLT 1 1
3 0DN 0.777778 0.923077
4 TXS 0.704918 0.869565
5 TMP 0.693548 0.859155
6 T3S 0.68254 0.869565
7 TYD 0.641791 0.873239
8 ID2 0.637931 0.910448
9 T3P 0.629032 0.84507
10 TBD 0.623188 0.837838
11 AZZ 0.609375 0.857143
12 TTP 0.605634 0.873239
13 BVD 0.587302 0.953846
14 BTD 0.550725 0.873239
15 3DT 0.540984 0.953846
16 NYM 0.536232 0.835616
17 FDM 0.536232 0.8
18 THP 0.528571 0.84507
19 WMJ 0.525 0.78481
20 DAU 0.52381 0.863014
21 TLO 0.518519 0.849315
22 DT DT DT 0.518519 0.847222
23 ATM 0.513514 0.779221
24 DUR 0.508197 0.952381
25 0TT 0.506494 0.926471
26 3YN 0.5 0.837838
27 1JB 0.494118 0.837838
28 TDX 0.494118 0.849315
29 3R2 0.494118 0.826667
30 TRH 0.494118 0.837838
31 18T 0.494118 0.837838
32 MCY 0.492308 0.925373
33 74W 0.488636 0.775
34 74X 0.488636 0.775
35 DT DT DT DT DT 0.488372 0.824324
36 ATY 0.487179 0.824324
37 DWN 0.482759 0.815789
38 T3Q 0.482759 0.815789
39 T3F 0.482759 0.815789
40 5HU 0.478873 0.873239
41 DT DT PST 0.477273 0.802632
42 T46 0.477273 0.837838
43 0N2 0.477273 0.805195
44 AZD 0.475 0.792208
45 MMF 0.47191 0.815789
46 0FX 0.47191 0.815789
47 UFP 0.464789 0.786667
48 2DT 0.463768 0.833333
49 QDM 0.461538 0.805195
50 BRU 0.458333 0.786667
51 FNF 0.456522 0.826667
52 AKM 0.456522 0.775
53 1YF 0.456522 0.826667
54 JHZ 0.456522 0.794872
55 5IU 0.452055 0.786667
56 4TG 0.451613 0.826667
57 BVP 0.435897 0.821918
58 T5A 0.431373 0.756098
59 TMC 0.426471 0.882353
60 ABT 0.425287 0.772152
61 DCZ 0.424242 0.880597
62 LDC 0.424242 0.880597
63 QUH 0.42 0.815789
64 FUH 0.42 0.815789
65 4TA 0.419048 0.743902
66 D3T 0.417722 0.847222
67 DT ME6 DT 0.415842 0.802632
68 5MD 0.411765 0.953125
69 DPB 0.407407 0.783784
70 TPE 0.406593 0.802632
71 5BT 0.405797 0.84507
72 B86 0.405797 0.84507
73 ADS THS THS THS 0.40367 0.738095
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4UNR; Ligand: QZE; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 4unr.bio1) has 32 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4UNR; Ligand: QZE; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 4unr.bio2) has 25 residues
No: Leader PDB Ligand Sequence Similarity
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