Receptor
PDB id Resolution Class Description Source Keywords
1W2G 2.1 Å EC: 2.7.4.9 CRYSTAL STRUCTURE OF MYCOBACTERIUM TUBERCULOSIS THYMIDYLATE KINASE COMPLEXED WITH DEOXYTHYMIDINE (DT) (2.1 A R ESOLUTION) MYCOBACTERIUM TUBERCULOSIS MYCOBACTERIUM TUBERCULOSIS THYMIDYLATE KINASE AZT INHIBITION MECHANISM CRYSTAL STRUCTURE TRANSFERASE
Ref.: THE CRYSTAL STRUCTURE OF MYCOBACTERIUM TUBERCULOSIS THYMIDYLATE KINASE IN COMPLEX WITH 3'-AZIDODEOXYTHYMIDINE 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 (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: 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 FDM 0.536232 0.8
17 NYM 0.536232 0.835616
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 ATM 0.513514 0.779221
23 DUR 0.508197 0.952381
24 0TT 0.506494 0.926471
25 DT DT DT 0.5 0.833333
26 3YN 0.5 0.837838
27 3R2 0.494118 0.826667
28 TDX 0.494118 0.849315
29 18T 0.494118 0.837838
30 1JB 0.494118 0.837838
31 TRH 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 T3F 0.482759 0.815789
38 T3Q 0.482759 0.815789
39 DWN 0.482759 0.815789
40 5HU 0.478873 0.873239
41 T46 0.477273 0.837838
42 0N2 0.477273 0.805195
43 AZD 0.475 0.792208
44 DT DT PST 0.47191 0.813333
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 AKM 0.456522 0.775
52 FNF 0.456522 0.826667
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 ADS THS THS THS 0.411215 0.746988
70 DPB 0.407407 0.783784
71 TPE 0.406593 0.802632
72 B86 0.405797 0.84507
73 5BT 0.405797 0.84507
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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