Receptor
PDB id Resolution Class Description Source Keywords
1WUR 1.82 Å EC: 3.5.4.16 STRUCTURE OF GTP CYCLOHYDROLASE I COMPLEXED WITH 8-OXO-DGTP THERMUS THERMOPHILUS BETA BARREL PROTEIN-INHIBITOR COMPLEX HYDROLASE PTERIDINETETRAHYDROBIOPTERIN STRUCTURAL GENOMICS NPPSFA NATIONAL ON PROTEIN STRUCTURAL AND FUNCTIONAL ANALYSES RIKEN STRUCTGENOMICS/PROTEOMICS INITIATIVE RSGI
Ref.: NOVEL REACTION MECHANISM OF GTP CYCLOHYDROLASE I. HIGH-RESOLUTION X-RAY CRYSTALLOGRAPHY OF THERMUS THERMOPHILUS HB8 ENZYME COMPLEXED WITH A TRANSITION ANALOGUE, THE 8-OXOGUANINE DERIVATIVE J.BIOCHEM.(TOKYO) V. 138 263 2005
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
8DG A:821;
A:825;
C:822;
D:823;
D:824;
 Valid;
Valid;
Valid;
Valid;
Valid;
 none;
none;
none;
none;
none;
 submit data
523.18 C10 H16 N5 O14 P3 C1[C@...
ZN A:1001;
B:1002;
C:1003;
D:1004;
E:1005;
 Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
 none;
none;
none;
none;
none;
 submit data
65.409 Zn [Zn+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1WUR 1.82 Å EC: 3.5.4.16 STRUCTURE OF GTP CYCLOHYDROLASE I COMPLEXED WITH 8-OXO-DGTP THERMUS THERMOPHILUS BETA BARREL PROTEIN-INHIBITOR COMPLEX HYDROLASE PTERIDINETETRAHYDROBIOPTERIN STRUCTURAL GENOMICS NPPSFA NATIONAL ON PROTEIN STRUCTURAL AND FUNCTIONAL ANALYSES RIKEN STRUCTGENOMICS/PROTEOMICS INITIATIVE RSGI
Ref.: NOVEL REACTION MECHANISM OF GTP CYCLOHYDROLASE I. HIGH-RESOLUTION X-RAY CRYSTALLOGRAPHY OF THERMUS THERMOPHILUS HB8 ENZYME COMPLEXED WITH A TRANSITION ANALOGUE, THE 8-OXOGUANINE DERIVATIVE J.BIOCHEM.(TOKYO) V. 138 263 2005
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 1WUQ - 8GT C10 H16 N5 O15 P3 C([C@@H]1[....
2 1WUR - 8DG C10 H16 N5 O14 P3 C1[C@@H]([....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 1WUQ - 8GT C10 H16 N5 O15 P3 C([C@@H]1[....
2 1WUR - 8DG C10 H16 N5 O14 P3 C1[C@@H]([....
50% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 1WUQ - 8GT C10 H16 N5 O15 P3 C([C@@H]1[....
2 1WUR - 8DG C10 H16 N5 O14 P3 C1[C@@H]([....
3 6Z89 - QBK C5 H2 N4 O2 S C12=NC(=O)....
4 6Z86 Kd = 798 uM QBQ C11 H17 N4 O14 P3 c1cn(c2c1C....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 8DG; Similar ligands found: 19
No: Ligand ECFP6 Tc MDL keys Tc
1 8DG 1 1
2 8GD 0.897436 1
3 8OG 0.775 0.9875
4 8HG 0.670886 0.901235
5 8GT 0.644444 0.95
6 G8D 0.586957 0.95
7 F6G 0.548387 0.841463
8 8GM 0.505376 0.9375
9 DCP 0.505263 0.875
10 DUT 0.5 0.8375
11 TTP 0.489583 0.829268
12 6U4 0.475728 0.95
13 8DD 0.470588 0.845238
14 DGT 0.461538 0.857143
15 MGT 0.433962 0.872093
16 YYY 0.43299 0.875
17 DUD 0.427083 0.8375
18 2X3 0.422018 0.879518
19 TYD 0.418367 0.829268
Similar Ligands (3D)
Ligand no: 1; Ligand: 8DG; Similar ligands found: 12
No: Ligand Similarity coefficient
1 QBQ 0.9690
2 GTP 0.9681
3 ANP 0.9119
4 ATP 0.9051
5 GCP 0.8919
6 APC 0.8837
7 MGP 0.8784
8 3AT 0.8673
9 AGS 0.8610
10 GNP 0.8607
11 M7G 0.8565
12 DUP 0.8512
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1WUR; Ligand: 8DG; 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: 1wur.bio1) has 24 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1WUR; Ligand: 8DG; 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: 1wur.bio1) has 24 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 1WUR; Ligand: 8DG; 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: 1wur.bio1) has 24 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 1WUR; Ligand: 8DG; 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: 1wur.bio1) has 24 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 1WUR; Ligand: 8DG; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 5) in the query (biounit: 1wur.bio1) has 24 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 1WUR; Ligand: 8DG; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 6) in the query (biounit: 1wur.bio1) has 24 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 7; Query (leader) PDB : 1WUR; Ligand: 8DG; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 7) in the query (biounit: 1wur.bio1) has 23 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 8; Query (leader) PDB : 1WUR; Ligand: 8DG; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 8) in the query (biounit: 1wur.bio1) has 23 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 9; Query (leader) PDB : 1WUR; Ligand: 8DG; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 9) in the query (biounit: 1wur.bio1) has 23 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 10; Query (leader) PDB : 1WUR; Ligand: 8DG; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 10) in the query (biounit: 1wur.bio1) has 23 residues
No: Leader PDB Ligand Sequence Similarity
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