Receptor
PDB id Resolution Class Description Source Keywords
1G3U 1.95 Å EC: 2.7.4.9 CRYSTAL STRUCTURE OF MYCOBACTERIUM TUBERCULOSIS THYMIDYLATE KINASE COMPLEXED WITH THYMIDINE MONOPHOSPHATE (TMP) MYCOBACTERIUM TUBERCULOSIS TRANSFERASE (ATP:TMP PHOSPHOTRANSFERASE) KINASE
Ref.: X-RAY STRUCTURE OF TMP KINASE FROM MYCOBACTERIUM TUBERCULOSIS COMPLEXED WITH TMP AT 1.95 A RESOLUTION. J.MOL.BIOL. V. 311 87 2001
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
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...
TMP A:217;
Valid;
none;
submit data
322.208 C10 H15 N2 O8 P 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: TMP; Similar ligands found: 90
No: Ligand ECFP6 Tc MDL keys Tc
1 TMP 1 1
2 TYD 0.80597 0.985714
3 TTP 0.760563 0.985714
4 UFP 0.716418 0.917808
5 TBD 0.708333 0.945205
6 BRU 0.705882 0.917808
7 5HU 0.705882 0.957747
8 5IU 0.695652 0.917808
9 THM 0.693548 0.859155
10 LLT 0.693548 0.859155
11 FDM 0.671429 0.931507
12 NYM 0.671429 0.971831
13 THP 0.661972 0.985507
14 TLO 0.654321 0.931507
15 0DN 0.646154 0.84507
16 ATM 0.64 0.906667
17 BVP 0.64 0.957747
18 DAU 0.635294 0.918919
19 DT DT DT 0.634146 0.930556
20 18T 0.623529 0.918919
21 TDX 0.623529 0.931507
22 TRH 0.623529 0.918919
23 3R2 0.623529 0.906667
24 1JB 0.623529 0.918919
25 3YN 0.609195 0.918919
26 T3F 0.609195 0.894737
27 T3Q 0.609195 0.894737
28 DWN 0.609195 0.894737
29 0N2 0.602273 0.883117
30 T46 0.602273 0.918919
31 T3P 0.6 0.957143
32 DT DT DT DT DT 0.597701 0.958333
33 MMF 0.595506 0.894737
34 0FX 0.595506 0.894737
35 AKM 0.593407 0.873418
36 DT DT PST 0.58427 0.881579
37 DU 0.583333 0.956522
38 UMP 0.583333 0.956522
39 QDM 0.582418 0.883117
40 1YF 0.576087 0.906667
41 JHZ 0.576087 0.871795
42 FNF 0.576087 0.906667
43 TXS 0.575342 0.8
44 4TG 0.569892 0.906667
45 T3S 0.56 0.8
46 2DT 0.555556 0.971429
47 ATY 0.548781 0.931507
48 DDN 0.547945 0.956522
49 AZD 0.535714 0.894737
50 FUH 0.53 0.894737
51 QUH 0.53 0.894737
52 T5A 0.524272 0.829268
53 DT ME6 DT 0.509804 0.881579
54 DC 0.506494 0.890411
55 DCM 0.506494 0.890411
56 AZZ 0.5 0.789474
57 4TA 0.495327 0.817073
58 ABT 0.483516 0.871795
59 QBT 0.480519 0.915493
60 WMJ 0.477778 0.75
61 ADS THS THS THS 0.477477 0.767442
62 7SG 0.474138 0.851852
63 TQP 0.474138 0.851852
64 T4K 0.470085 0.841463
65 T5K 0.470085 0.841463
66 DUD 0.469136 0.942857
67 UMC 0.467532 0.901408
68 D3T 0.464286 0.957747
69 TPE 0.463158 0.881579
70 D4M 0.461538 0.927536
71 ID2 0.452055 0.786667
72 UC5 0.451219 0.929577
73 DUT 0.447059 0.942857
74 DUP 0.44186 0.916667
75 DUN 0.440476 0.916667
76 DT MA7 DT 0.42623 0.807229
77 8OG 0.425287 0.82716
78 BVD 0.423077 0.821918
79 74W 0.42 0.72093
80 74X 0.42 0.72093
81 5FU 0.4125 0.84
82 D4D 0.411765 0.914286
83 PAX 0.408333 0.839506
84 YYY 0.406977 0.878378
85 DA DT DA DA 0.404959 0.82716
86 BTD 0.404762 0.759494
87 DPB 0.404494 0.890411
88 5BU 0.402439 0.84
89 DUS 0.4 0.820513
90 3DT 0.4 0.821918
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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