Receptor
PDB id Resolution Class Description Source Keywords
5FUX 2.2 Å EC: 2.7.1.21 CATALYTIC DOMAIN OF THYMIDINE KINASE FROM TRYPANOSOMA BRUCEI WITH DTMP TRYPANOSOMA BRUCEI TRANSFERASE TRANSEFRASE THYMIDINE KINASE T.BRUCEI TBTK DTMP
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
PO4 B:1386;
A:1387;
 Invalid;
Invalid;
 none;
none;
 submit data
94.971 O4 P [O-]P...
MG A:1385;
 Part of Protein;
 none;
 submit data
24.305 Mg [Mg+2...
QBT A:1388;
B:1387;
 Valid;
Valid;
 none;
none;
 submit data
324.224 C10 H17 N2 O8 P C[C@H...
ZN A:1386;
B:1385;
 Part of Protein;
Part of Protein;
 none;
none;
 submit data
65.409 Zn [Zn+2...
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 (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 (2D)
Ligand no: 1; Ligand: QBT; Similar ligands found: 16
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 BRU 0.461538 0.864865
8 5HU 0.461538 0.876712
9 DDN 0.460526 0.927536
10 5IU 0.455696 0.864865
11 F6G 0.44186 0.890411
12 8OG 0.435294 0.780488
13 5CM 0.426829 0.853333
14 BVP 0.423529 0.876712
15 DC 0.407407 0.863014
16 DCM 0.407407 0.863014
Similar Ligands (3D)
Ligand no: 1; Ligand: QBT; Similar ligands found: 92
No: Ligand Similarity coefficient
1 FDM 0.9629
2 9L3 0.9582
3 TKW 0.9561
4 2DT 0.9559
5 5FU 0.9542
6 U5P 0.9539
7 NYM 0.9523
8 5BU 0.9520
9 C 0.9498
10 AMP 0.9492
11 U 0.9476
12 DA 0.9476
13 C5P 0.9471
14 5HM 0.9456
15 DI 0.9454
16 D5M 0.9441
17 UP6 0.9432
18 D4M 0.9425
19 FNU 0.9424
20 BMP 0.9418
21 DOC 0.9402
22 IMP 0.9395
23 PSU 0.9393
24 NUP 0.9391
25 CNU 0.9390
26 BMQ 0.9386
27 DUS 0.9370
28 CH 0.9332
29 U6M 0.9302
30 T3S 0.9299
31 S5P 0.9291
32 5GP 0.9281
33 H2U 0.9265
34 FMP 0.9257
35 FN5 0.9257
36 16B 0.9211
37 PFU 0.9197
38 IRP 0.9181
39 CAR 0.9179
40 AS 0.9175
41 DGP 0.9139
42 DG 0.9139
43 NIA 0.9105
44 8BR 0.9101
45 6MA 0.9095
46 AMZ 0.9089
47 NMN 0.9086
48 U4S 0.9066
49 C2R 0.9058
50 ATM 0.9054
51 XMP 0.9041
52 NCN 0.9033
53 TXS 0.9020
54 6CN 0.9011
55 IMU 0.9008
56 G 0.9007
57 103 0.8984
58 JW5 0.8975
59 AIR 0.8968
60 71V 0.8961
61 TYD 0.8918
62 NEC 0.8893
63 U3S 0.8891
64 8OP 0.8885
65 O8M 0.8856
66 U1S 0.8844
67 2GE 0.8840
68 U2S 0.8839
69 O7E 0.8822
70 6AU 0.8815
71 RBZ 0.8803
72 K8W 0.8787
73 N5O 0.8773
74 Z8B 0.8771
75 MTE 0.8760
76 THM 0.8758
77 SSI 0.8757
78 OMP 0.8738
79 9X0 0.8737
80 QTJ 0.8735
81 101 0.8721
82 J7C 0.8715
83 6RE 0.8715
84 43J 0.8709
85 HDU 0.8702
86 MTM 0.8698
87 43G 0.8695
88 MTI 0.8683
89 7D5 0.8624
90 SNP 0.8587
91 3F5 0.8556
92 UA3 0.8554
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5FUW; Ligand: THM; 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: 5fuw.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 5FUW; Ligand: THM; 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: 5fuw.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 5FUW; Ligand: QBT; 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: 5fuw.bio1) has 21 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 5FUW; Ligand: QBT; 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: 5fuw.bio1) has 21 residues
No: Leader PDB Ligand Sequence Similarity
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