Receptor
PDB id Resolution Class Description Source Keywords
1wuq 2 Å EC: 3.5.4.16 STRUCTURE OF GTP CYCLOHYDROLASE I COMPLEXED WITH 8-OXO-GTP 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
8GT A:811;
A:815;
C:812;
C:813;
D:814;
 Valid;
Valid;
Valid;
Valid;
Valid;
 none;
none;
none;
none;
none;
 submit data
539.18 C10 H16 N5 O15 P3 C([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: 8GT; Similar ligands found: 27
No: Ligand ECFP6 Tc MDL keys Tc
1 8GT 1 1
2 G8D 0.918919 1
3 8GM 0.789474 0.986842
4 8DG 0.644444 0.95
5 8GD 0.565217 0.95
6 MGT 0.557895 0.914634
7 H6Y 0.536842 0.85
8 M7G 0.494845 0.914634
9 8OG 0.483871 0.9375
10 UTP 0.483516 0.855263
11 U5F 0.478261 0.855263
12 8OD 0.474227 0.85
13 CTP 0.473118 0.907895
14 HF4 0.473118 0.907895
15 BUP 0.468085 0.825
16 8HG 0.454545 0.851852
17 2X3 0.451923 0.924051
18 MGP 0.445545 0.843373
19 6G0 0.441176 0.843373
20 GTP 0.441176 0.875
21 QBQ 0.435644 0.8625
22 01G 0.423423 0.795455
23 UDP 0.419355 0.855263
24 FNU 0.417582 0.8625
25 CDP 0.410526 0.907895
26 BMQ 0.409091 0.794872
27 NUP 0.406593 0.907895
Similar Ligands (3D)
Ligand no: 1; Ligand: 8GT; Similar ligands found: 1
No: Ligand Similarity coefficient
1 ATP 0.8879
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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