Receptor
PDB id Resolution Class Description Source Keywords
5FUW 2.2 Å EC: 2.7.1.21 CATALYTIC DOMAIN OF THYMIDINE KINASE FROM TRYPANOSOMA BRUCEI WITH DTMP OR DTHD TRYPANOSOMA BRUCEI TRANSFERASE THYMIDINE KINASE T.BRUCEI TBTK TKII DTHD D
Ref.: CELL CYCLE REGULATION AND NOVEL STRUCTURAL FEATURES THYMIDINE KINASE, AN ESSENTIAL ENZYME IN TRYPANOSOM BRUCEI. MOL.MICROBIOL. V. 102 365 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ZN B:1387;
A:1389;
Part of Protein;
Part of Protein;
none;
none;
submit data
65.409 Zn [Zn+2...
QBT A:1386;
Valid;
none;
submit data
324.224 C10 H17 N2 O8 P C[C@H...
THM B:1386;
Valid;
none;
submit data
242.229 C10 H14 N2 O5 CC1=C...
PO4 A:1387;
A:1388;
B:1385;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
94.971 O4 P [O-]P...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5FUW 2.2 Å EC: 2.7.1.21 CATALYTIC DOMAIN OF THYMIDINE KINASE FROM TRYPANOSOMA BRUCEI WITH DTMP OR DTHD TRYPANOSOMA BRUCEI TRANSFERASE THYMIDINE KINASE T.BRUCEI TBTK TKII DTHD D
Ref.: CELL CYCLE REGULATION AND NOVEL STRUCTURAL FEATURES THYMIDINE KINASE, AN ESSENTIAL ENZYME IN TRYPANOSOM BRUCEI. MOL.MICROBIOL. V. 102 365 2016
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 10 families.
1 5FUV - THM C10 H14 N2 O5 CC1=CN(C(=....
2 5FUW - QBT C10 H17 N2 O8 P C[C@H]1CN(....
3 5FUX - QBT C10 H17 N2 O8 P C[C@H]1CN(....
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 4UXH ic50 = 1.1 uM T5A C20 H30 N7 O23 P5 CC1=CN(C(=....
2 5FUV - THM C10 H14 N2 O5 CC1=CN(C(=....
3 5FUW - QBT C10 H17 N2 O8 P C[C@H]1CN(....
4 5FUX - QBT C10 H17 N2 O8 P C[C@H]1CN(....
50% Homology Family (12)
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 1XX6 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
7 5FUV - THM C10 H14 N2 O5 CC1=CN(C(=....
8 5FUW - QBT C10 H17 N2 O8 P C[C@H]1CN(....
9 5FUX - QBT C10 H17 N2 O8 P C[C@H]1CN(....
10 2ORW - 4TA C20 H25 N7 O20 P4 CC1=CN(C(=....
11 2QQ0 - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
12 2QQE - THM C10 H14 N2 O5 CC1=CN(C(=....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: QBT; Similar ligands found: 14
No: Ligand ECFP6 Tc MDL keys Tc
1 QBT 1 1
2 UMC 0.585714 0.955882
3 DU 0.493333 0.927536
4 UMP 0.493333 0.927536
5 TMP 0.480519 0.915493
6 UFP 0.467532 0.864865
7 5HU 0.461538 0.876712
8 BRU 0.461538 0.864865
9 DDN 0.460526 0.927536
10 5IU 0.455696 0.864865
11 8OG 0.435294 0.780488
12 BVP 0.423529 0.876712
13 DCM 0.407407 0.863014
14 DC 0.407407 0.863014
Ligand no: 2; Ligand: THM; Similar ligands found: 73
No: Ligand ECFP6 Tc MDL keys Tc
1 THM 1 1
2 LLT 1 1
3 0DN 0.777778 0.923077
4 TXS 0.704918 0.869565
5 TMP 0.693548 0.859155
6 T3S 0.68254 0.869565
7 TYD 0.641791 0.873239
8 ID2 0.637931 0.910448
9 T3P 0.629032 0.84507
10 TBD 0.623188 0.837838
11 AZZ 0.609375 0.857143
12 TTP 0.605634 0.873239
13 BVD 0.587302 0.953846
14 BTD 0.550725 0.873239
15 3DT 0.540984 0.953846
16 FDM 0.536232 0.8
17 NYM 0.536232 0.835616
18 THP 0.528571 0.84507
19 WMJ 0.525 0.78481
20 DAU 0.52381 0.863014
21 TLO 0.518519 0.849315
22 ATM 0.513514 0.779221
23 DUR 0.508197 0.952381
24 0TT 0.506494 0.926471
25 DT DT DT 0.5 0.833333
26 3YN 0.5 0.837838
27 3R2 0.494118 0.826667
28 TDX 0.494118 0.849315
29 18T 0.494118 0.837838
30 1JB 0.494118 0.837838
31 TRH 0.494118 0.837838
32 MCY 0.492308 0.925373
33 74W 0.488636 0.775
34 74X 0.488636 0.775
35 DT DT DT DT DT 0.488372 0.824324
36 ATY 0.487179 0.824324
37 T3F 0.482759 0.815789
38 T3Q 0.482759 0.815789
39 DWN 0.482759 0.815789
40 5HU 0.478873 0.873239
41 T46 0.477273 0.837838
42 0N2 0.477273 0.805195
43 AZD 0.475 0.792208
44 DT DT PST 0.47191 0.813333
45 MMF 0.47191 0.815789
46 0FX 0.47191 0.815789
47 UFP 0.464789 0.786667
48 2DT 0.463768 0.833333
49 QDM 0.461538 0.805195
50 BRU 0.458333 0.786667
51 AKM 0.456522 0.775
52 FNF 0.456522 0.826667
53 1YF 0.456522 0.826667
54 JHZ 0.456522 0.794872
55 5IU 0.452055 0.786667
56 4TG 0.451613 0.826667
57 BVP 0.435897 0.821918
58 T5A 0.431373 0.756098
59 TMC 0.426471 0.882353
60 ABT 0.425287 0.772152
61 DCZ 0.424242 0.880597
62 LDC 0.424242 0.880597
63 QUH 0.42 0.815789
64 FUH 0.42 0.815789
65 4TA 0.419048 0.743902
66 D3T 0.417722 0.847222
67 DT ME6 DT 0.415842 0.802632
68 5MD 0.411765 0.953125
69 ADS THS THS THS 0.411215 0.746988
70 DPB 0.407407 0.783784
71 TPE 0.406593 0.802632
72 B86 0.405797 0.84507
73 5BT 0.405797 0.84507
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5FUW; Ligand: THM; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 5fuw.bio1) has 20 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 5FUW; Ligand: QBT; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 5fuw.bio1) has 21 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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