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 (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: 5HU; Similar ligands found: 66
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 TTP MG 0.5 0.916667
13 TBD 0.5 0.932432
14 DC 0.487179 0.878378
15 DCM 0.487179 0.878378
16 LLT 0.478873 0.873239
17 THM 0.478873 0.873239
18 DAU 0.478723 0.932432
19 TLO 0.472527 0.918919
20 ID2 0.472222 0.824324
21 DUD 0.469136 0.957143
22 1JB 0.468085 0.906667
23 TRH 0.468085 0.906667
24 18T 0.468085 0.906667
25 UMC 0.467532 0.888889
26 9RC 0.467391 0.807229
27 ATM 0.464286 0.87013
28 NYM 0.4625 0.931507
29 FDM 0.4625 0.893333
30 QBT 0.461538 0.876712
31 3YN 0.458333 0.906667
32 THP 0.45679 0.943662
33 DT DT DT 0.456522 0.891892
34 3R2 0.452632 0.894737
35 TDX 0.452632 0.918919
36 UC5 0.451219 0.943662
37 AKM 0.45 0.8625
38 0FX 0.44898 0.883117
39 MMF 0.44898 0.883117
40 DUT 0.447059 0.957143
41 T3Q 0.443299 0.883117
42 T3F 0.443299 0.883117
43 DWN 0.443299 0.883117
44 0TT 0.443182 0.84
45 DUP 0.44186 0.930556
46 BVD 0.441558 0.861111
47 DUN 0.440476 0.930556
48 0N2 0.438776 0.871795
49 T46 0.438776 0.906667
50 DT DT DT DT DT 0.43299 0.918919
51 4TG 0.431373 0.894737
52 0DN 0.426667 0.808219
53 QDM 0.425743 0.871795
54 8OG 0.425287 0.817073
55 DT DT PST 0.424242 0.846154
56 JHZ 0.421569 0.860759
57 1YF 0.421569 0.894737
58 FNF 0.421569 0.894737
59 T3P 0.417722 0.943662
60 5FU 0.4125 0.828947
61 DU DU DU DU BRU DU DU 0.40566 0.868421
62 BTD 0.404762 0.794872
63 QUH 0.40367 0.883117
64 FUH 0.40367 0.883117
65 5BU 0.402439 0.828947
66 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 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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