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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 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]([....
70% Homology Family (2)
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]([....
50% Homology Family (2)
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]([....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 8DG; Similar ligands found: 18
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 8GM 0.505376 0.9375
8 DCP 0.505263 0.875
9 DUT 0.5 0.8375
10 TTP 0.489583 0.829268
11 6U4 0.475728 0.95
12 8DD 0.470588 0.845238
13 DGT 0.461538 0.857143
14 MGT 0.433962 0.872093
15 YYY 0.43299 0.875
16 DUD 0.427083 0.8375
17 2X3 0.422018 0.879518
18 TYD 0.418367 0.829268
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: 101
This union binding pocket(no: 1) in the query (biounit: 1wur.bio1) has 24 residues
No: Leader PDB Ligand Sequence Similarity
1 1NBU PH2 None
2 2WG9 OCA None
3 1L0I PSR None
4 5NNS AKR None
5 4CQK PIO None
6 1JXN MFU 1.81818
7 1JT2 FER 1.81818
8 1KSK URA 1.81818
9 3H8V ATP 1.81818
10 4ARU TLA 2.27273
11 4XDA ADP 2.27273
12 5WXU FLC 2.27273
13 4NTM 2K8 2.47934
14 4NTK ZSP 2.47934
15 2H12 OAA 2.72727
16 2WTN FER 2.72727
17 2AWN ADP 2.72727
18 5NM7 GLY 3.18182
19 2G30 ALA ALA PHE 3.18182
20 5CX6 CDP 3.18182
21 1D8C GLV 3.18182
22 1P7T PYR 3.18182
23 3IT1 TLA 3.18182
24 3W21 AKG 3.18182
25 3W6G FLC 3.24074
26 5A9A UTP 3.63636
27 2BO4 FLC 3.63636
28 3NHB ADP 3.63636
29 3B5J 12D 3.63636
30 2UZH IPE 3.63636
31 2DVZ GLU 3.63636
32 3B8I OXL 3.63636
33 2ZJ5 ADP 3.63636
34 5FUS DAO 3.63636
35 4U00 ADP 3.63636
36 1X8D RNS 3.84615
37 2J5V PCA 4.09091
38 4JOB TLA 4.09091
39 5WBF LAC 4.09091
40 3QO8 SSA 4.09091
41 3R7F CP 4.09091
42 5W6Y TRP 4.11392
43 5X80 SAL 4.375
44 4UP4 GAL NAG 4.54545
45 2ZZV LAC 4.54545
46 5OCQ CIT 4.5614
47 3NOJ PYR 4.62185
48 2GAG FOA 4.7619
49 5FJJ MAN 5
50 4WZ6 ATP 5
51 2CBZ ATP 5
52 3IWK NAD 5
53 1GQ2 OXL 5
54 3FW3 GLC 5
55 5E5U MLI 5.02513
56 1YQC GLV 5.29412
57 5VNB ALA THR ALY ALA ALA ARG ALY SER ALA PRO 5.40541
58 2BQP GLC 5.45455
59 5JVB 2PO 5.45455
60 5KJW 53C 5.90909
61 4WBD CIT 5.90909
62 2PZE ATP 5.90909
63 1A8S PPI 5.90909
64 4F2Q QUS 5.90909
65 1FWV SGA MAG FUC 5.97015
66 2HFK E4H 6.36364
67 2F5X ASP 6.36364
68 4A4Z ANP 6.36364
69 3W68 PBU 6.36364
70 1SQL GUN 6.84932
71 1RZX ACE VAL LYS GLU SER LEU VAL 7.14286
72 5KAX RHQ 7.22892
73 3PGU OLA 7.27273
74 2Q1A 2KT 7.27273
75 4Z7X 3CX 7.72727
76 1XX6 ADP 7.8534
77 3FIU POP 8.18182
78 6A56 LAT 8.53659
79 3KLL MAL 8.63636
80 4NTO 1PW 8.69565
81 2Z49 AMG 9.09091
82 1AJ8 CIT 9.09091
83 4BJ8 BTN 9.52381
84 3BP1 GUN 9.54545
85 1DTL BEP 9.54545
86 2BES RES 9.54545
87 1Y13 BIO 9.94475
88 2UYQ SAM 10.4545
89 5ZI9 FLC 10.4545
90 6FGL UO1 10.4762
91 1FHX 4IP 10.8527
92 2AF6 BRU 11.3636
93 3ITJ CIT 12.2727
94 1IXE CIT 12.2727
95 4UP5 94W 13.1313
96 1YQT ADP 13.6364
97 4CS9 AMP 15.3439
98 5CDH TLA 15.9091
99 4K6B GLU 16.1491
100 4FGC PQ0 16.3636
101 6HQD SRT 16.8182
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: 16
This union binding pocket(no: 3) in the query (biounit: 1wur.bio1) has 24 residues
No: Leader PDB Ligand Sequence Similarity
1 6F7X MFU None
2 4OWK NGA None
3 5KK4 44E None
4 1QH9 LAC 0.909091
5 2PHT MAN MAN MAN 2.77778
6 4XBA GMP 3.5
7 3W5J GDP 4.41176
8 1QPR PHT 4.54545
9 2JK0 ASP 5.45455
10 5SXS NIZ 5.90909
11 2CYB TYR 6.36364
12 1OFS SUC 6.41711
13 4NZ6 DLY 7.98722
14 2J5B TYE 9.48276
15 3GDN MXN 9.54545
16 2XOC ADE 10.9091
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: 8
This union binding pocket(no: 5) in the query (biounit: 1wur.bio1) has 24 residues
No: Leader PDB Ligand Sequence Similarity
1 6FOG OXL 4.09091
2 1TKU 5RP 4.54545
3 4PPF FLC 4.54545
4 5LV1 78T 5
5 1VBO MAN MAN MAN 5.45455
6 4P6C RES 5.90909
7 1UPR 4IP 12.1951
8 2QLX RM4 16.6667
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: 6
This union binding pocket(no: 7) in the query (biounit: 1wur.bio1) has 23 residues
No: Leader PDB Ligand Sequence Similarity
1 4MCC 21X 1.36364
2 1GXU 2HP 3.2967
3 2OG2 MLI 3.63636
4 4AG5 ADP 4.54545
5 3HQ9 OXL 6.81818
6 2GKS ADP 6.81818
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: 8
This union binding pocket(no: 9) in the query (biounit: 1wur.bio1) has 23 residues
No: Leader PDB Ligand Sequence Similarity
1 1PCA CIT 2.27273
2 5C9P FUC 2.3622
3 3NB0 G6P 4.09091
4 5LJW ANP 4.09091
5 3OBT SLB 4.54545
6 1VAY AZA 5.90909
7 2H8Z 8CM 10
8 2XOC ADP 10.9091
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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