Receptor
PDB id Resolution Class Description Source Keywords
1W4R 1.83 Å EC: 2.7.1.21 STRUCTURE OF A TYPE II THYMIDINE KINASE WITH BOUND DTTP HOMO SAPIENS TRANSFERASE TYPE II TRANSFERASE
Ref.: STRUCTURE OF A TYPE II THYMIDINE KINASE WITH BOUND FEBS LETT. V. 579 1376 2005
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
DTU E:1193;
Invalid;
none;
submit data
154.251 C4 H10 O2 S2 C([C@...
TTP A:300;
B:300;
C:300;
D:300;
E:300;
F:300;
G:300;
H:300;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
482.168 C10 H17 N2 O14 P3 CC1=C...
ZN A:400;
B:400;
C:400;
D:400;
E:400;
F:400;
G:400;
H:400;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
65.409 Zn [Zn+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1W4R 1.83 Å EC: 2.7.1.21 STRUCTURE OF A TYPE II THYMIDINE KINASE WITH BOUND DTTP HOMO SAPIENS TRANSFERASE TYPE II TRANSFERASE
Ref.: STRUCTURE OF A TYPE II THYMIDINE KINASE WITH BOUND FEBS LETT. V. 579 1376 2005
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 10 families.
1 1XBT - TTP C10 H17 N2 O14 P3 CC1=CN(C(=....
2 1W4R - TTP C10 H17 N2 O14 P3 CC1=CN(C(=....
3 2WVJ - TTP C10 H17 N2 O14 P3 CC1=CN(C(=....
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 8 families.
1 1XBT - TTP C10 H17 N2 O14 P3 CC1=CN(C(=....
2 1W4R - TTP C10 H17 N2 O14 P3 CC1=CN(C(=....
3 2WVJ - TTP C10 H17 N2 O14 P3 CC1=CN(C(=....
4 2ORV Kd = 29 nM 4TA C20 H25 N7 O20 P4 CC1=CN(C(=....
50% Homology Family (13)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 1XBT - TTP C10 H17 N2 O14 P3 CC1=CN(C(=....
2 1W4R - TTP C10 H17 N2 O14 P3 CC1=CN(C(=....
3 2WVJ - TTP C10 H17 N2 O14 P3 CC1=CN(C(=....
4 4UXH ic50 = 1.1 uM T5A C20 H30 N7 O23 P5 CC1=CN(C(=....
5 2ORV Kd = 29 nM 4TA C20 H25 N7 O20 P4 CC1=CN(C(=....
6 2UZ3 - TTP C10 H17 N2 O14 P3 CC1=CN(C(=....
7 1XX6 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
8 5FUV - THM C10 H14 N2 O5 CC1=CN(C(=....
9 5FUW - QBT C10 H17 N2 O8 P C[C@H]1CN(....
10 5FUX - QBT C10 H17 N2 O8 P C[C@H]1CN(....
11 2ORW - 4TA C20 H25 N7 O20 P4 CC1=CN(C(=....
12 2QQ0 - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
13 2QQE - THM C10 H14 N2 O5 CC1=CN(C(=....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: TTP; Similar ligands found: 79
No: Ligand ECFP6 Tc MDL keys Tc
1 TTP 1 1
2 TYD 0.884058 1
3 TMP 0.760563 0.985714
4 TLO 0.722892 0.945205
5 DAU 0.701149 0.932432
6 TDX 0.689655 0.945205
7 18T 0.689655 0.932432
8 TRH 0.689655 0.932432
9 3R2 0.689655 0.92
10 1JB 0.689655 0.932432
11 3YN 0.674157 0.932432
12 T3Q 0.674157 0.907895
13 DWN 0.674157 0.907895
14 T3F 0.674157 0.907895
15 0N2 0.666667 0.896104
16 T46 0.666667 0.932432
17 0FX 0.659341 0.907895
18 MMF 0.659341 0.907895
19 QDM 0.645161 0.896104
20 AKM 0.638298 0.886076
21 1YF 0.638298 0.92
22 JHZ 0.638298 0.884615
23 FNF 0.638298 0.92
24 4TG 0.631579 0.92
25 TBD 0.62963 0.958904
26 DUT 0.62963 0.957143
27 D3T 0.62963 0.971831
28 T5A 0.61165 0.841463
29 THM 0.605634 0.873239
30 LLT 0.605634 0.873239
31 ATY 0.6 0.945205
32 FUH 0.588235 0.907895
33 QUH 0.588235 0.907895
34 AZD 0.586207 0.907895
35 DT DT DT 0.571429 0.917808
36 UFP 0.56962 0.905405
37 0DN 0.567568 0.833333
38 DCP 0.55814 0.891892
39 5HU 0.54321 0.971831
40 BRU 0.54321 0.905405
41 DUD 0.542169 0.957143
42 DT DT DT DT DT 0.541667 0.945205
43 NYM 0.536585 0.958333
44 FDM 0.536585 0.918919
45 5IU 0.536585 0.905405
46 ABT 0.531915 0.884615
47 T3P 0.531646 0.943662
48 DT DT PST 0.530612 0.87013
49 THP 0.53012 0.971429
50 D4T 0.528736 0.928571
51 6U4 0.521277 0.848101
52 ATM 0.517241 0.894737
53 7SG 0.512605 0.864198
54 TQP 0.512605 0.864198
55 TXS 0.512195 0.789474
56 TPE 0.510204 0.894737
57 T5K 0.508333 0.853659
58 T4K 0.508333 0.853659
59 BVP 0.5 0.944444
60 T3S 0.5 0.789474
61 8DG 0.489583 0.829268
62 YYY 0.477273 0.891892
63 2DT 0.47561 0.957747
64 4TA 0.469565 0.807229
65 DT ME6 DT 0.468468 0.87013
66 D4D 0.449438 0.928571
67 AZZ 0.447059 0.779221
68 DU 0.447059 0.942857
69 UMP 0.447059 0.942857
70 DUP 0.430108 0.930556
71 ADS THS THS THS 0.429752 0.758621
72 UTP 0.428571 0.875
73 8DD 0.424242 0.8125
74 WMJ 0.42 0.761905
75 DDN 0.418605 0.942857
76 8GD 0.418367 0.829268
77 DGT 0.415842 0.759036
78 UC5 0.406593 0.943662
79 ID2 0.402439 0.8
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1W4R; Ligand: TTP; 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: 1w4r.bio2) has 28 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1W4R; Ligand: TTP; 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: 1w4r.bio2) has 28 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 1W4R; Ligand: TTP; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 1w4r.bio2) has 27 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 1W4R; Ligand: TTP; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 1w4r.bio2) has 28 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 1W4R; Ligand: TTP; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 5) in the query (biounit: 1w4r.bio1) has 29 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 1W4R; Ligand: TTP; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 6) in the query (biounit: 1w4r.bio1) has 27 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 7; Query (leader) PDB : 1W4R; Ligand: TTP; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 7) in the query (biounit: 1w4r.bio1) has 29 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 8; Query (leader) PDB : 1W4R; Ligand: TTP; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 8) in the query (biounit: 1w4r.bio1) has 28 residues
No: Leader PDB Ligand Sequence Similarity
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