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: 8
This union binding pocket(no: 1) in the query (biounit: 1ki6.bio1) has 15 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1YIQ PQQ 0.01616 0.40932 3.92749
2 3GXO MQA 0.009947 0.40316 4.33604
3 2P1C GG3 0.0328 0.4034 4.53172
4 3TMK T5A 0.01274 0.42346 4.62963
5 3RET PYR 0.01247 0.40552 5.94059
6 3UXM 0DN 0.009491 0.40905 6.16114
7 4TMK T5A 0.02904 0.40965 9.85915
8 1OE0 TTP 0.0000366 0.55014 10
Pocket No.: 2; Query (leader) PDB : 1KI6; Ligand: AHU; 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: 1ki6.bio1) has 15 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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