Receptor
PDB id Resolution Class Description Source Keywords
1HK8 2.45 Å EC: 1.17.4.2 STRUCTURAL BASIS FOR ALLOSTERIC SUBSTRATE SPECIFICITY REGULA CLASS III RIBONUCLEOTIDE REDUCTASES: NRDD IN COMPLEX WITH D BACTERIOPHAGE T4 OXIDOREDUCTASE REDUCTASE ALLOSTERIC REGULATION SUBSTRATE SPECIFICITY
Ref.: A METAL-BINDING SITE IN THE CATALYTIC SUBUNIT OF AN RIBONUCLEOTIDE REDUCTASE. PROC.NATL.ACAD.SCI.USA V. 100 3826 2003
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
DGT A:1588;
A:1587;
Valid;
Valid;
none;
none;
submit data
507.181 C10 H16 N5 O13 P3 c1nc2...
MN A:1590;
Invalid;
none;
submit data
54.938 Mn [Mn+2...
ZN A:1589;
Part of Protein;
none;
submit data
65.409 Zn [Zn+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1HK8 2.45 Å EC: 1.17.4.2 STRUCTURAL BASIS FOR ALLOSTERIC SUBSTRATE SPECIFICITY REGULA CLASS III RIBONUCLEOTIDE REDUCTASES: NRDD IN COMPLEX WITH D BACTERIOPHAGE T4 OXIDOREDUCTASE REDUCTASE ALLOSTERIC REGULATION SUBSTRATE SPECIFICITY
Ref.: A METAL-BINDING SITE IN THE CATALYTIC SUBUNIT OF AN RIBONUCLEOTIDE REDUCTASE. PROC.NATL.ACAD.SCI.USA V. 100 3826 2003
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 1H78 - DCP C9 H16 N3 O13 P3 C1[C@@H]([....
2 1HK8 - DGT C10 H16 N5 O13 P3 c1nc2c(n1[....
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 1H78 - DCP C9 H16 N3 O13 P3 C1[C@@H]([....
2 1HK8 - DGT C10 H16 N5 O13 P3 c1nc2c(n1[....
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 1H78 - DCP C9 H16 N3 O13 P3 C1[C@@H]([....
2 1HK8 - DGT C10 H16 N5 O13 P3 c1nc2c(n1[....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: DGT; Similar ligands found: 97
No: Ligand ECFP6 Tc MDL keys Tc
1 DGT 1 1
2 DGI 0.897436 1
3 DGP 0.775 0.986842
4 DG 0.775 0.986842
5 GH3 0.673913 0.948052
6 GTP 0.659341 0.923077
7 0O2 0.622449 0.935065
8 CGP 0.6 0.914634
9 GP3 0.597826 0.9
10 GDP 0.591398 0.923077
11 GSP 0.561224 0.878049
12 G3D 0.561224 0.935065
13 DTP 0.557895 0.909091
14 HF7 0.556701 0.897436
15 GAV 0.55 0.888889
16 G4P 0.55 0.935065
17 GNH 0.536082 0.911392
18 G1R 0.535354 0.911392
19 G2R 0.533981 0.961538
20 9GM 0.53 0.9
21 GNP 0.53 0.9
22 G 0.521277 0.910256
23 5GP 0.521277 0.910256
24 GCP 0.52 0.924051
25 GPX 0.514563 0.922078
26 GPD 0.513514 0.902439
27 G5P 0.509091 0.9
28 GTG 0.504587 0.86747
29 G2P 0.5 0.936709
30 G3A 0.5 0.9
31 GKE 0.495413 0.888889
32 GDD 0.495413 0.888889
33 GDC 0.495413 0.888889
34 GMV 0.49505 0.9
35 DI 0.494737 0.960526
36 6CK 0.486486 0.86747
37 DAT 0.484536 0.909091
38 Y9Z 0.481818 0.880952
39 GP2 0.48 0.936709
40 JB2 0.477876 0.888889
41 GFB 0.477477 0.888889
42 GDR 0.477477 0.888889
43 QBQ 0.475248 0.910256
44 GPG 0.472222 0.888889
45 2GP 0.46875 0.935065
46 3GP 0.46875 0.897436
47 ALF 5GP 0.466019 0.823529
48 GKD 0.464912 0.888889
49 BGO 0.462185 0.878049
50 8DG 0.461538 0.857143
51 GDP BEF 0.461538 0.864198
52 GDX 0.46087 0.9
53 P2G 0.459184 0.860759
54 GTP MG 0.457143 0.886076
55 MGP 0.456311 0.888889
56 JB3 0.453782 0.878049
57 GDP ALF 0.453704 0.823529
58 6G0 0.451923 0.888889
59 CAG 0.451613 0.818182
60 GMP 0.450549 0.810127
61 P1G 0.45 0.873418
62 NGD 0.45 0.888889
63 YGP 0.446429 0.835294
64 3PD UM3 0.446281 0.86747
65 G1G 0.444444 0.857143
66 GDP AF3 0.440367 0.823529
67 F6G 0.44 0.8375
68 N5P 0.439252 0.75
69 DUT 0.438776 0.7875
70 01G 0.433628 0.903614
71 C1Z 0.432432 0.935065
72 TPG 0.430769 0.782609
73 DCP 0.43 0.848101
74 CF2 0.428571 0.802326
75 GGM 0.427419 0.857143
76 2MD 0.427419 0.827586
77 U2G 0.42623 0.86747
78 CZF 0.423077 0.860759
79 CG2 0.419355 0.86747
80 KB7 0.419048 0.785714
81 MGD 0.417323 0.827586
82 TTP 0.415842 0.759036
83 MD1 0.415385 0.848837
84 PGD 0.415385 0.857143
85 FEG 0.414634 0.858824
86 ZGP 0.41129 0.848837
87 3AT 0.409524 0.871795
88 DDS 0.409524 0.858974
89 DBG 0.409091 0.878049
90 3ZE 0.407767 0.886076
91 6U4 0.407407 0.853659
92 GDP 7MG 0.40678 0.843373
93 GPC 0.40625 0.816092
94 523 0.403846 0.788235
95 SGP 0.401961 0.807229
96 7D4 0.401961 0.814815
97 AGO 0.401575 0.86747
Similar Ligands (3D)
Ligand no: 1; Ligand: DGT; Similar ligands found: 24
No: Ligand Similarity coefficient
1 HDV 0.9878
2 DZ4 0.9790
3 JSQ 0.9693
4 HFD 0.9578
5 HEJ 0.9531
6 ANP 0.9413
7 AGS 0.9355
8 ATP 0.9177
9 ACP 0.9114
10 ADP BEF 0.9102
11 ADP ALF 0.9081
12 MGT 0.9047
13 HF4 0.9026
14 APC 0.9014
15 ALF ADP 0.8890
16 2KH 0.8809
17 UTP 0.8773
18 8GD 0.8707
19 ADP 0.8685
20 SAM 0.8665
21 8QN 0.8658
22 CTP 0.8611
23 BEF ADP 0.8591
24 IDP 0.8537
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1HK8; Ligand: DGT; 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: 1hk8.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1HK8; Ligand: DGT; 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: 1hk8.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 1HK8; Ligand: DGT; 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: 1hk8.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 1HK8; Ligand: DGT; 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: 1hk8.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
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