Receptor
PDB id Resolution Class Description Source Keywords
1W2H 2 Å EC: 2.7.4.9 CRYSTAL STRUCTURE OF MYCOBACTERIUM TUBERCULOSIS THYMIDYLATE COMPLEXED WITH AZIDOTHYMIDINE MONOPHOSPHATE (AZT-MP) (2.0 AR ESOLUTION) MYCOBACTERIUM TUBERCULOSIS TRANSFERASE MYCOBACTERIUM TUBERCULOSIS THYMIDYLATE KINASEINHIBITION MECHANISM
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:1211;
A:1212;
B:1209;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
59.044 C2 H3 O2 CC(=O...
ATM A:1209;
A:1210;
B:1210;
Valid;
Valid;
Valid;
none;
none;
none;
Ki ~ 10 uM
347.221 C10 H14 N5 O7 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: ATM; Similar ligands found: 52
No: Ligand ECFP6 Tc MDL keys Tc
1 ATM 1 1
2 AZD 0.813333 0.986667
3 ABT 0.753086 0.961039
4 AZZ 0.728571 0.88
5 TMP 0.64 0.906667
6 NYM 0.61039 0.907895
7 FDM 0.61039 0.871795
8 THP 0.602564 0.918919
9 TYD 0.542169 0.894737
10 T3P 0.525641 0.893333
11 2DT 0.525641 0.906667
12 Z5A 0.517241 0.847059
13 TTP 0.517241 0.894737
14 LLT 0.513514 0.779221
15 THM 0.513514 0.779221
16 TBD 0.494253 0.884615
17 ATY 0.488889 0.871795
18 0DN 0.480519 0.766234
19 5HU 0.464286 0.87013
20 DAU 0.46 0.8375
21 TLO 0.453608 0.848101
22 UFP 0.452381 0.835443
23 TDX 0.45 0.848101
24 1JB 0.45 0.8375
25 18T 0.45 0.8375
26 TRH 0.45 0.8375
27 BRU 0.447059 0.835443
28 0FX 0.446602 0.839506
29 5IU 0.44186 0.835443
30 T3F 0.441176 0.839506
31 T3Q 0.441176 0.839506
32 DT DT DT 0.438776 0.87013
33 QDM 0.438095 0.829268
34 T46 0.436893 0.8375
35 3R2 0.435644 0.82716
36 TXS 0.435294 0.75
37 FNF 0.433962 0.85
38 1YF 0.433962 0.85
39 MMF 0.432692 0.839506
40 DT DT DT DT DT 0.431373 0.896104
41 4TG 0.429907 0.85
42 D3T 0.428571 0.894737
43 DWN 0.427184 0.839506
44 3YN 0.427184 0.8375
45 T3S 0.425287 0.75
46 D4M 0.423529 0.864865
47 0N2 0.423077 0.829268
48 AKM 0.420561 0.821429
49 JHZ 0.420561 0.819277
50 TPE 0.417476 0.82716
51 BVP 0.413043 0.87013
52 DT DT PST 0.409524 0.82716
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
APoc FAQ
Feedback