Receptor
PDB id Resolution Class Description Source Keywords
1MRS 2 Å EC: 2.7.4.9 CRYSTAL STRUCTURE OF MYCOBACTERIUM TUBERCULOSIS THYMIDYLATE KINASE COMPLEXED WITH 5-CH2OH DEOXYURIDINE MONOPHOSPHATE MYCOBACTERIUM TUBERCULOSIS TRANSFERASE (ATP:TMP PHOSPHOTRANSFERASE) KINASE
Ref.: ENZYMATIC AND STRUCTURAL ANALYSIS OF INHIBITORS DESIGNED AGAINST MYCOBACTERIUM TUBERCULOSIS THYMIDYLATE KINASE. NEW INSIGHTS INTO THE PHOSPHORYL TRANSFER MECHANISM. J.BIOL.CHEM. V. 278 4963 2003
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
5HU A:217;
Valid;
none;
Ki = 110 uM
338.208 C10 H15 N2 O9 P C1[C@...
MG A:300;
Part of Protein;
none;
submit data
24.305 Mg [Mg+2...
SO4 A:219;
A:220;
Invalid;
Invalid;
none;
none;
submit data
96.063 O4 S [O-]S...
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: 5HU; Similar ligands found: 65
No: Ligand ECFP6 Tc MDL keys Tc
1 5HU 1 1
2 UFP 0.716418 0.905405
3 TMP 0.705882 0.957747
4 BRU 0.705882 0.905405
5 5IU 0.695652 0.905405
6 BVP 0.64 0.944444
7 DU 0.583333 0.942857
8 UMP 0.583333 0.942857
9 TYD 0.571429 0.971831
10 DDN 0.547945 0.942857
11 TTP 0.54321 0.971831
12 TBD 0.5 0.932432
13 DC 0.487179 0.878378
14 DCM 0.487179 0.878378
15 LLT 0.478873 0.873239
16 THM 0.478873 0.873239
17 DAU 0.478723 0.932432
18 TLO 0.472527 0.918919
19 ID2 0.472222 0.824324
20 DUD 0.469136 0.957143
21 1JB 0.468085 0.906667
22 18T 0.468085 0.906667
23 TRH 0.468085 0.906667
24 UMC 0.467532 0.888889
25 ATM 0.464286 0.87013
26 FDM 0.4625 0.893333
27 NYM 0.4625 0.931507
28 QBT 0.461538 0.876712
29 3YN 0.458333 0.906667
30 THP 0.45679 0.943662
31 3R2 0.452632 0.894737
32 TDX 0.452632 0.918919
33 UC5 0.451219 0.943662
34 AKM 0.45 0.8625
35 MMF 0.44898 0.883117
36 0FX 0.44898 0.883117
37 DUT 0.447059 0.957143
38 T3Q 0.443299 0.883117
39 T3F 0.443299 0.883117
40 DWN 0.443299 0.883117
41 0TT 0.443182 0.84
42 DUP 0.44186 0.930556
43 BVD 0.441558 0.861111
44 DUN 0.440476 0.930556
45 T46 0.438776 0.906667
46 0N2 0.438776 0.871795
47 DT DT DT DT DT 0.43299 0.918919
48 4TG 0.431373 0.894737
49 0DN 0.426667 0.808219
50 QDM 0.425743 0.871795
51 8OG 0.425287 0.817073
52 FNF 0.421569 0.894737
53 1YF 0.421569 0.894737
54 JHZ 0.421569 0.860759
55 DT DT PST 0.42 0.857143
56 T3P 0.417722 0.943662
57 UMP AF3 PO4 0.41573 0.831169
58 5FU 0.4125 0.828947
59 DU DU DU DU BRU DU DU 0.40566 0.868421
60 BTD 0.404762 0.794872
61 DUT MG 0.404494 0.864865
62 QUH 0.40367 0.883117
63 FUH 0.40367 0.883117
64 5BU 0.402439 0.828947
65 T5A 0.401786 0.819277
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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