Receptor
PDB id Resolution Class Description Source Keywords
1KI6 2.37 Å EC: 2.7.1.21 CRYSTAL STRUCTURE OF THYMIDINE KINASE FROM HERPES SIMPLEX VIRUS TYPE I COMPLEXED WITH A 5-IODOURACIL ANHYDROHEXITOL N UCLEOSIDE HERPES SIMPLEX VIRUS (TYPE 1 / STRAIN 17) PHOSPHOTRANSFERASE THYMIDINE KINASE VIRIDAE DS-DNA ENVELOPED VIRUSES HERPESVIRIDAE ALPHAHERPESVIRINAE SUBSTRATE ANALOG 5-IODOURACIL ANHYDROHEXITOL NUCLEOSIDE
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
AHU A:1;
B:2;
 Valid;
Valid;
 none;
none;
 submit data
368.125 C10 H13 I N2 O5 C1[C@...
SO4 A:3;
B:4;
 Invalid;
Invalid;
 none;
none;
 submit data
96.063 O4 S [O-]S...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1KI6 2.37 Å EC: 2.7.1.21 CRYSTAL STRUCTURE OF THYMIDINE KINASE FROM HERPES SIMPLEX VIRUS TYPE I COMPLEXED WITH A 5-IODOURACIL ANHYDROHEXITOL N UCLEOSIDE HERPES SIMPLEX VIRUS (TYPE 1 / STRAIN 17) PHOSPHOTRANSFERASE THYMIDINE KINASE VIRIDAE DS-DNA ENVELOPED VIRUSES HERPESVIRIDAE ALPHAHERPESVIRINAE SUBSTRATE ANALOG 5-IODOURACIL ANHYDROHEXITOL NUCLEOSIDE
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
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 10 families.
1 1KI6 - AHU C10 H13 I N2 O5 C1[C@@H](C....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 8 families.
1 1KI6 - AHU C10 H13 I N2 O5 C1[C@@H](C....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 1KI6 - AHU C10 H13 I N2 O5 C1[C@@H](C....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: AHU; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 AHU 1 1
2 ID2 0.538462 0.940298
3 5IU 0.441558 0.813333
Similar Ligands (3D)
Ligand no: 1; Ligand: AHU; Similar ligands found: 117
No: Ligand Similarity coefficient
1 TMC 0.9743
2 5BT 0.9731
3 THM 0.9703
4 0DN 0.9700
5 MCY 0.9513
6 SCT 0.9502
7 B86 0.9473
8 THU 0.9351
9 3D1 0.9337
10 3DT 0.9329
11 BVD 0.9328
12 DCZ 0.9304
13 5UD 0.9276
14 F01 0.9255
15 DUR 0.9254
16 CL9 0.9244
17 LLT 0.9242
18 ADN 0.9235
19 CTN 0.9234
20 5AD 0.9189
21 FMC 0.9188
22 ETV 0.9184
23 7D7 0.9182
24 GNG 0.9175
25 A 0.9172
26 5FD 0.9165
27 5N5 0.9150
28 RFZ 0.9142
29 URI 0.9124
30 AR3 0.9124
31 5AE 0.9123
32 NOS 0.9114
33 1DA 0.9113
34 TBN 0.9113
35 GMP 0.9085
36 NWW 0.9082
37 GEO 0.9076
38 URD 0.9062
39 CTD 0.9061
40 LDC 0.9058
41 DDU 0.9054
42 A4D 0.9039
43 3BH 0.9038
44 DCF 0.9028
45 6MD 0.9022
46 HPR 0.9021
47 PRH 0.9021
48 2TU 0.9017
49 PUR 0.9015
50 LTT 0.9007
51 TYU 0.9003
52 AZZ 0.8989
53 3TC 0.8988
54 UUA 0.8988
55 3L1 0.8972
56 5NB 0.8969
57 5CD 0.8954
58 MTA 0.8945
59 I5A 0.8943
60 5ID 0.8939
61 ZEB 0.8922
62 DHZ 0.8917
63 EKH 0.8878
64 8HG 0.8878
65 3AD 0.8866
66 CC5 0.8864
67 TIZ 0.8861
68 9UL 0.8857
69 KYN 0.8855
70 MG7 0.8851
71 MIL 0.8833
72 PQT 0.8829
73 D1Y 0.8821
74 ENG 0.8816
75 XYA 0.8803
76 CDY 0.8801
77 CFE 0.8792
78 FTU 0.8789
79 TMP 0.8779
80 5I5 0.8772
81 K80 0.8747
82 89J 0.8733
83 BRD 0.8725
84 LVY 0.8725
85 MCF 0.8724
86 BWD 0.8698
87 QME 0.8694
88 NEU 0.8694
89 S0G 0.8692
90 W29 0.8687
91 8DA 0.8686
92 78U 0.8675
93 S0E 0.8674
94 1KN 0.8654
95 AUV 0.8651
96 AMR 0.8651
97 7CI 0.8644
98 AOJ 0.8635
99 QMS 0.8631
100 KP2 0.8629
101 XTS 0.8623
102 XYP AHR 0.8618
103 H7S 0.8611
104 4R1 0.8610
105 657 0.8608
106 7AP 0.8601
107 E0O 0.8598
108 IOS 0.8596
109 9FH 0.8589
110 SGP 0.8578
111 BG6 0.8572
112 22L 0.8570
113 2O6 0.8550
114 DTR 0.8543
115 LJ4 0.8530
116 MAJ 0.8529
117 51Y 0.8526
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1KI6; Ligand: AHU; 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: 1ki6.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1KI6; Ligand: AHU; 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: 1ki6.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
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