Receptor
PDB id Resolution Class Description Source Keywords
1KIM 2.14 Å EC: 2.7.1.21 CRYSTAL STRUCTURE OF THYMIDINE KINASE FROM HERPES SIMPLEX VIRUS TYPE I COMPLEXED WITH DEOXYTHYMIDINE HERPES SIMPLEX VIRUS (TYPE 1 / STRAIN 17) TRANSFERASE PHOSPHOTRANSFERASE THYMIDINE KINASE VIRIDAE DS-DNA ENVELOPED VIRUSES HERPESVIRIDAE ALPHAHERPESVIRINAE
Ref.: EXPLORING THE ACTIVE SITE OF HERPES SIMPLEX VIRUS TYPE-1 THYMIDINE KINASE BY X-RAY CRYSTALLOGRAPHY OF COMPLEXES WITH ACICLOVIR AND OTHER LIGANDS. PROTEINS V. 32 350 1998
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
SO4 A:3;
B:4;
Invalid;
Invalid;
none;
none;
submit data
96.063 O4 S [O-]S...
THM A:1;
B:2;
Valid;
Valid;
none;
none;
submit data
242.229 C10 H14 N2 O5 CC1=C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1E2K 1.7 Å EC: 2.7.1.21 KINETICS AND CRYSTAL STRUCTURE OF THE WILD-TYPE AND THE ENGINEERED Y101F MUTANT OF HERPES SIMPLEX VIRUS TYPE 1 T HYMIDINE KINASE INTERACTING WITH (N ORTH)-METHANOCARBA-THYMIDINE HERPES SIMPLEX VIRUS (TYPE 1/ STRAIN 17) TRANSFERASE THYMIDINE KINASE ANTIVIRAL DRUG ENZYME-PRODRUG GENE THERAPY X-RAY STRUCTURE SUGAR RING PUCKER
Ref.: KINETICS AND CRYSTAL STRUCTURE OF THE WILD-TYPE AND THE ENGINEERED Y101F MUTANT OF HERPES SIMPLEX VIRUS TYPE 1 THYMIDINE KINASE INTERACTING WITH (NORTH)-METHANOCARBA-THYMIDINE BIOCHEMISTRY V. 39 9597 2000
Members (18)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 10 families.
1 2KI5 - AC2 C8 H11 N5 O3 c1nc2c(n1C....
2 1KI7 - ID2 C9 H11 I N2 O5 C1[C@@H]([....
3 1KIM - THM C10 H14 N2 O5 CC1=CN(C(=....
4 1E2N Ki = 30.9 uM RCA C12 H16 N4 O5 CC1=C(NC(=....
5 1QHI - BPG C15 H17 N5 O2 c1ccc(cc1)....
6 1KI2 - GA2 C9 H13 N5 O4 c1nc2c(n1C....
7 1E2P Ki = 27 uM CCV C9 H14 N2 O4 CC1=C(NC(=....
8 1E2I - ARP C8 H11 N5 O C[C@H](Cn1....
9 1KI4 - BTD C13 H13 Br N2 O5 S c1cc(sc1C2....
10 1P7C - T5A C20 H30 N7 O23 P5 CC1=CN(C(=....
11 1E2M - HPT C8 H12 N2 O3 CC1=C(NC(=....
12 1OF1 ic50 = 15 uM SCT C12 H16 N2 O4 CC1=CN(C(=....
13 1E2L Ki = 51.5 uM TMC C12 H16 N2 O4 CC1=CN(C(=....
14 1KI3 - PE2 C10 H15 N5 O3 c1nc2c(n1C....
15 1E2K Ki = 11.4 uM TMC C12 H16 N2 O4 CC1=CN(C(=....
16 1KI8 - BVD C11 H13 Br N2 O5 C1[C@@H]([....
17 1E2J - THM C10 H14 N2 O5 CC1=CN(C(=....
18 3F0T - NCV C10 H16 N2 O4 CC1=C(N(C(....
70% Homology Family (18)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 8 families.
1 2KI5 - AC2 C8 H11 N5 O3 c1nc2c(n1C....
2 1KI7 - ID2 C9 H11 I N2 O5 C1[C@@H]([....
3 1KIM - THM C10 H14 N2 O5 CC1=CN(C(=....
4 1E2N Ki = 30.9 uM RCA C12 H16 N4 O5 CC1=C(NC(=....
5 1QHI - BPG C15 H17 N5 O2 c1ccc(cc1)....
6 1KI2 - GA2 C9 H13 N5 O4 c1nc2c(n1C....
7 1E2P Ki = 27 uM CCV C9 H14 N2 O4 CC1=C(NC(=....
8 1E2I - ARP C8 H11 N5 O C[C@H](Cn1....
9 1KI4 - BTD C13 H13 Br N2 O5 S c1cc(sc1C2....
10 1P7C - T5A C20 H30 N7 O23 P5 CC1=CN(C(=....
11 1E2M - HPT C8 H12 N2 O3 CC1=C(NC(=....
12 1OF1 ic50 = 15 uM SCT C12 H16 N2 O4 CC1=CN(C(=....
13 1E2L Ki = 51.5 uM TMC C12 H16 N2 O4 CC1=CN(C(=....
14 1KI3 - PE2 C10 H15 N5 O3 c1nc2c(n1C....
15 1E2K Ki = 11.4 uM TMC C12 H16 N2 O4 CC1=CN(C(=....
16 1KI8 - BVD C11 H13 Br N2 O5 C1[C@@H]([....
17 1E2J - THM C10 H14 N2 O5 CC1=CN(C(=....
18 3F0T - NCV C10 H16 N2 O4 CC1=C(N(C(....
50% Homology Family (20)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 2KI5 - AC2 C8 H11 N5 O3 c1nc2c(n1C....
2 1KI7 - ID2 C9 H11 I N2 O5 C1[C@@H]([....
3 1KIM - THM C10 H14 N2 O5 CC1=CN(C(=....
4 1E2N Ki = 30.9 uM RCA C12 H16 N4 O5 CC1=C(NC(=....
5 1QHI - BPG C15 H17 N5 O2 c1ccc(cc1)....
6 1KI2 - GA2 C9 H13 N5 O4 c1nc2c(n1C....
7 1E2P Ki = 27 uM CCV C9 H14 N2 O4 CC1=C(NC(=....
8 1E2I - ARP C8 H11 N5 O C[C@H](Cn1....
9 1KI4 - BTD C13 H13 Br N2 O5 S c1cc(sc1C2....
10 1P7C - T5A C20 H30 N7 O23 P5 CC1=CN(C(=....
11 1E2M - HPT C8 H12 N2 O3 CC1=C(NC(=....
12 1OF1 ic50 = 15 uM SCT C12 H16 N2 O4 CC1=CN(C(=....
13 1E2L Ki = 51.5 uM TMC C12 H16 N2 O4 CC1=CN(C(=....
14 1KI3 - PE2 C10 H15 N5 O3 c1nc2c(n1C....
15 1E2K Ki = 11.4 uM TMC C12 H16 N2 O4 CC1=CN(C(=....
16 1KI8 - BVD C11 H13 Br N2 O5 C1[C@@H]([....
17 1E2J - THM C10 H14 N2 O5 CC1=CN(C(=....
18 3F0T - NCV C10 H16 N2 O4 CC1=C(N(C(....
19 1P6X - THM C10 H14 N2 O5 CC1=CN(C(=....
20 1P72 - THM C10 H14 N2 O5 CC1=CN(C(=....
Polypharmacology
Similar Ligands
Ligand no: 1; 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 NYM 0.536232 0.835616
17 FDM 0.536232 0.8
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 DT DT DT 0.518519 0.847222
23 ATM 0.513514 0.779221
24 DUR 0.508197 0.952381
25 0TT 0.506494 0.926471
26 3YN 0.5 0.837838
27 1JB 0.494118 0.837838
28 TDX 0.494118 0.849315
29 3R2 0.494118 0.826667
30 TRH 0.494118 0.837838
31 18T 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 DWN 0.482759 0.815789
38 T3Q 0.482759 0.815789
39 T3F 0.482759 0.815789
40 5HU 0.478873 0.873239
41 DT DT PST 0.477273 0.802632
42 T46 0.477273 0.837838
43 0N2 0.477273 0.805195
44 AZD 0.475 0.792208
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 FNF 0.456522 0.826667
52 AKM 0.456522 0.775
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 DPB 0.407407 0.783784
70 TPE 0.406593 0.802632
71 5BT 0.405797 0.84507
72 B86 0.405797 0.84507
73 ADS THS THS THS 0.40367 0.738095
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1E2K; Ligand: TMC; 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: 1e2k.bio1) has 39 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1E2K; Ligand: TMC; 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: 1e2k.bio1) has 24 residues
No: Leader PDB Ligand Sequence Similarity
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