Receptor
PDB id Resolution Class Description Source Keywords
1DEK 2 Å EC: 2.7.4.13 DEOXYNUCLEOSIDE MONOPHOSPHATE KINASE COMPLEXED WITH DEOXY-GM ENTEROBACTERIA PHAGE T4 TRANSFERASE PHOSPHOTRANSFERASE
Ref.: CRYSTAL STRUCTURE OF BACTERIOPHAGE T4 DEOXYNUCLEOTI WITH ITS SUBSTRATES DGMP AND ATP. EMBO J. V. 15 3487 1996
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
DGP A:301;
B:301;
Valid;
Valid;
none;
none;
submit data
347.221 C10 H14 N5 O7 P c1nc2...
MG A:300;
B:300;
Part of Protein;
Part of Protein;
none;
none;
submit data
24.305 Mg [Mg+2...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1DEK 2 Å EC: 2.7.4.13 DEOXYNUCLEOSIDE MONOPHOSPHATE KINASE COMPLEXED WITH DEOXY-GM ENTEROBACTERIA PHAGE T4 TRANSFERASE PHOSPHOTRANSFERASE
Ref.: CRYSTAL STRUCTURE OF BACTERIOPHAGE T4 DEOXYNUCLEOTI WITH ITS SUBSTRATES DGMP AND ATP. EMBO J. V. 15 3487 1996
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1DEL - DGP C10 H14 N5 O7 P c1nc2c(n1[....
2 1DEK - DGP C10 H14 N5 O7 P 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 1 families.
1 1DEL - DGP C10 H14 N5 O7 P c1nc2c(n1[....
2 1DEK - DGP C10 H14 N5 O7 P 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 1 families.
1 1DEL - DGP C10 H14 N5 O7 P c1nc2c(n1[....
2 1DEK - DGP C10 H14 N5 O7 P c1nc2c(n1[....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: DGP; Similar ligands found: 88
No: Ligand ECFP6 Tc MDL keys Tc
1 DGP 1 1
2 DG 1 1
3 DGI 0.815789 0.986842
4 DGT 0.775 0.986842
5 DG DG 0.693182 0.925
6 DI 0.62963 0.973333
7 G 0.60241 0.922078
8 5GP 0.60241 0.922078
9 CGP 0.596154 0.925926
10 DC DG 0.575472 0.902439
11 GDP 0.516484 0.910256
12 GH3 0.515789 0.935065
13 D5M 0.511905 0.894737
14 DA 0.511905 0.894737
15 3GP 0.505747 0.909091
16 2GP 0.505747 0.922078
17 GP3 0.505495 0.8875
18 G3D 0.505263 0.922078
19 GP2 0.5 0.924051
20 GTP 0.5 0.910256
21 DU DU DU DU BRU DG DU 0.495935 0.850575
22 G4P 0.494845 0.922078
23 GNH 0.494624 0.898734
24 P2G 0.494382 0.871795
25 G2P 0.489583 0.924051
26 GMP 0.487805 0.797468
27 GMV 0.484211 0.8875
28 ALF 5GP 0.484211 0.833333
29 P1G 0.483516 0.884615
30 G2R 0.48 0.948718
31 GAV 0.479592 0.876543
32 GCP 0.479167 0.911392
33 G1R 0.479167 0.898734
34 0O2 0.475248 0.922078
35 GNP 0.474227 0.8875
36 GSP 0.474227 0.865854
37 GDP MG 0.473684 0.864198
38 3PD UM3 0.473214 0.878049
39 DOI 0.47191 0.87013
40 DG DA DC DG 0.469697 0.891566
41 GDP BEF 0.46875 0.843373
42 DG DC 0.466667 0.9375
43 DA DC DG DA 0.466165 0.891566
44 GPG 0.460784 0.876543
45 GPX 0.46 0.909091
46 GDP ALF 0.455446 0.833333
47 GTP MG 0.454545 0.864198
48 BEF GDP 0.454545 0.833333
49 3ZE 0.451613 0.897436
50 CF2 0.451613 0.811765
51 DA DU DG DA 0.451327 0.845238
52 GCP G 0.45 0.875
53 GPD 0.449541 0.890244
54 Y9Z 0.443396 0.869048
55 GKE 0.443396 0.876543
56 GDD 0.443396 0.876543
57 GDC 0.443396 0.876543
58 G G 0.442308 0.875
59 GDP AF3 0.441176 0.833333
60 DG DT DC 0.439024 0.860465
61 G3A 0.435185 0.8875
62 YGP 0.433962 0.845238
63 DC DG DA DC 0.431818 0.91358
64 G5P 0.431193 0.8875
65 SGP 0.430108 0.817073
66 JB2 0.427273 0.876543
67 G G U 0.427273 0.898734
68 GDR 0.425926 0.876543
69 GTG 0.425926 0.855422
70 GFB 0.425926 0.876543
71 DAT 0.425532 0.896104
72 6CK 0.422018 0.855422
73 DT DA DC DG 0.42069 0.870588
74 DC DG DT DA 0.417808 0.870588
75 GKD 0.414414 0.876543
76 BGO 0.413793 0.865854
77 U2G 0.413793 0.855422
78 GDX 0.410714 0.8875
79 DTP 0.408163 0.896104
80 CG2 0.40678 0.855422
81 AS 0.406593 0.85
82 GDP 7MG 0.405405 0.853659
83 JB3 0.405172 0.865854
84 UCG 0.404762 0.876543
85 8OG 0.404255 0.855422
86 NGD 0.401709 0.876543
87 FEG 0.401709 0.869048
88 G A A A 0.4 0.864198
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1DEK; Ligand: DGP; Similar sites found: 30
This union binding pocket(no: 1) in the query (biounit: 1dek.bio1) has 21 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1SQL GUN 0.02158 0.40357 None
2 3CQL NAG 0.008207 0.426 1.65975
3 3PMA SCR 0.02939 0.40453 2.07469
4 1KDO C 0.007576 0.40568 2.20264
5 4OKD GLC GLC GLC 0.02474 0.404 2.48963
6 3BU1 HSM 0.01 0.42949 2.7027
7 3K4Z CBI 0.00846 0.42027 2.90456
8 3KO0 TFP 0.009751 0.41966 2.9703
9 5V3Y 5V8 0.0001036 0.44544 3.3195
10 4Q86 AMP 0.005576 0.41559 3.3195
11 2GMP NAG MAN 0.007049 0.43131 3.73444
12 2V95 HCY 0.02342 0.40339 3.73444
13 3PD6 PMP 0.01518 0.40308 3.73444
14 2PHU MAN MAN 0.0252 0.40056 3.73444
15 3WUR O4B 0.007906 0.43237 4.09357
16 3HP9 CF1 0.01995 0.40721 4.14938
17 1G0N PHH 0.02375 0.40288 4.56432
18 5E58 CPZ 0.02578 0.4004 4.56432
19 2JFZ 003 0.02784 0.41079 5.39419
20 1MZC SUC 0.004708 0.43246 5.80913
21 5DY5 5GR 0.03641 0.40627 5.80913
22 2Q2V NAD 0.04647 0.40599 6.22407
23 4UCC ZKW 0.01217 0.40188 6.43777
24 2Q89 6CS 0.01585 0.40629 6.639
25 4XDY HIO 0.02221 0.4035 9.12863
26 5DCH 1YO 0.002346 0.45445 9.375
27 3NUG NAD 0.01585 0.40086 9.7166
28 2Y69 CHD 0.02416 0.40361 10.4651
29 2V5E SCR 0.0214 0.41797 14.8515
30 1T0S BML 0.01086 0.4196 26.7442
Pocket No.: 2; Query (leader) PDB : 1DEK; Ligand: DGP; 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: 1dek.bio1) has 20 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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