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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
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 Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1KI6; Ligand: AHU; Similar sites found with APoc: 31
This union binding pocket(no: 1) in the query (biounit: 1ki6.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
1 5AAV GW5 2.38095
2 3HCN CHD 2.41692
3 3PPM JG1 2.71903
4 2BKL ZAH 2.71903
5 5NNA BZM 3.0303
6 4GBD MCF 3.92749
7 1YIQ PQQ 3.92749
8 4Q9M FPP 4.06504
9 3GXO MQA 4.33604
10 1KPG 16A 4.52962
11 2P1C GG3 4.53172
12 3TMK T5A 4.62963
13 4UNR QZE 4.7619
14 2JAQ DCP 5.36585
15 1YNS HPO 5.74713
16 3RET PYR 5.94059
17 3RET SAL 5.94059
18 3DVA TPW 6.15385
19 3UXM 0DN 6.16114
20 3O9L LPN 6.25
21 2V54 TYD 6.37255
22 2GJ5 VD3 7.40741
23 5Z99 SLB 7.85498
24 1QFT HSM 8
25 2YOH WMJ 9.04762
26 4TMK T5A 9.85915
27 1OE0 TTP 10
28 1R6N 434 10.9005
29 4Q1A UDP 11.4286
30 4Q1A 2XZ 11.4286
31 2DYS PGV 32.2034
Pocket No.: 2; Query (leader) PDB : 1KI6; Ligand: AHU; Similar sites found with APoc: 12
This union binding pocket(no: 2) in the query (biounit: 1ki6.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
1 3V1S 0LH 1.5528
2 1QD1 FON 2.15385
3 4XU6 TDA 2.38095
4 4JZX 476 3.32326
5 2YNC YNC 3.62538
6 3FAL LO2 3.71901
7 1P1M MET 4.53172
8 3LSJ COA PLM 4.53172
9 3JUQ AKD 5.40541
10 3EWC MCF 6.0423
11 4EWH T77 6.90909
12 4NG2 OHN 16.8142
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