Receptor
PDB id Resolution Class Description Source Keywords
4XJ6 2.31 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF ESCHERICHIA COLI DNCV 3'-DEOXY GTP BOUN ESCHERICHIA COLI CYCLIC GMP-AMP SYNTHASE BACTERIAL VIRULENCE NUCLEOTIDYLTRA
Ref.: STRUCTURAL BASIS FOR THE CATALYTIC MECHANISM OF DNC BACTERIAL HOMOLOG OF CYCLIC GMP-AMP SYNTHASE STRUCTURE V. 23 843 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
MG A:501;
A:502;
Part of Protein;
Part of Protein;
none;
none;
submit data
24.305 Mg [Mg+2...
GH3 A:503;
A:504;
Valid;
Valid;
none;
Atoms found LESS than expected: % Diff = 0.258;
submit data
507.181 C10 H16 N5 O13 P3 c1nc2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4XJ6 2.31 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF ESCHERICHIA COLI DNCV 3'-DEOXY GTP BOUN ESCHERICHIA COLI CYCLIC GMP-AMP SYNTHASE BACTERIAL VIRULENCE NUCLEOTIDYLTRA
Ref.: STRUCTURAL BASIS FOR THE CATALYTIC MECHANISM OF DNC BACTERIAL HOMOLOG OF CYCLIC GMP-AMP SYNTHASE STRUCTURE V. 23 843 2015
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1256 families.
1 4XJ6 - GH3 C10 H16 N5 O13 P3 c1nc2c(n1[....
70% Homology Family (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1068 families.
1 4XJ6 - GH3 C10 H16 N5 O13 P3 c1nc2c(n1[....
2 4XJ3 - GTP C10 H16 N5 O14 P3 c1nc2c(n1[....
3 4TY0 - 38V MG n/a n/a
4 4U0M - GTP C10 H16 N5 O14 P3 c1nc2c(n1[....
5 4U0N - TLL C25 H32 N8 O9 CN1[C@H](C....
6 4U03 ic50 = 1.69 uM TLL C25 H32 N8 O9 CN1[C@H](C....
7 4XJ4 - 3AT C10 H16 N5 O12 P3 c1nc(c2c(n....
8 4XJ5 - GH3 C10 H16 N5 O13 P3 c1nc2c(n1[....
50% Homology Family (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 922 families.
1 4XJ6 - GH3 C10 H16 N5 O13 P3 c1nc2c(n1[....
2 4XJ3 - GTP C10 H16 N5 O14 P3 c1nc2c(n1[....
3 4TY0 - 38V MG n/a n/a
4 4U0M - GTP C10 H16 N5 O14 P3 c1nc2c(n1[....
5 4U0N - TLL C25 H32 N8 O9 CN1[C@H](C....
6 4U03 ic50 = 1.69 uM TLL C25 H32 N8 O9 CN1[C@H](C....
7 4XJ4 - 3AT C10 H16 N5 O12 P3 c1nc(c2c(n....
8 4XJ5 - GH3 C10 H16 N5 O13 P3 c1nc2c(n1[....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: GH3; Similar ligands found: 86
No: Ligand ECFP6 Tc MDL keys Tc
1 GH3 1 1
2 GTP 0.681319 0.973333
3 DGT 0.673913 0.948052
4 0O2 0.642857 0.986486
5 GP3 0.619565 0.948052
6 GDP 0.612903 0.973333
7 DGI 0.595745 0.948052
8 GSP 0.581633 0.924051
9 GAV 0.57 0.935897
10 G4P 0.57 0.986486
11 G3D 0.565657 0.986486
12 3AT 0.5625 0.92
13 GNH 0.556701 0.960526
14 G1R 0.555556 0.960526
15 G2R 0.553398 0.961039
16 GNP 0.55 0.948052
17 G 0.542553 0.96
18 5GP 0.542553 0.96
19 GCP 0.54 0.973684
20 GPX 0.533981 0.946667
21 GPD 0.531532 0.925
22 G5P 0.527273 0.948052
23 GTG 0.522936 0.9125
24 G2P 0.519608 0.961039
25 6CK 0.518182 0.9125
26 G3A 0.518182 0.948052
27 DGP 0.515789 0.935065
28 DG 0.515789 0.935065
29 GP2 0.515152 0.961039
30 GMV 0.514852 0.948052
31 GDC 0.513761 0.935897
32 GDD 0.513761 0.935897
33 GKE 0.513761 0.935897
34 2GP 0.505263 0.96
35 3GP 0.505263 0.946667
36 Y9Z 0.5 0.902439
37 GDR 0.495495 0.935897
38 GFB 0.495495 0.935897
39 GPG 0.490741 0.935897
40 GDP MG 0.490196 0.898734
41 GMP 0.488889 0.855263
42 GDP BEF 0.485437 0.876543
43 JB2 0.482456 0.935897
44 GKD 0.482456 0.935897
45 GCP G 0.481132 0.910256
46 P2G 0.479592 0.883117
47 NGD 0.478992 0.935897
48 GDX 0.478261 0.948052
49 GTP MG 0.471698 0.898734
50 BEF GDP 0.471698 0.865854
51 ALF 5GP 0.471154 0.865854
52 P1G 0.47 0.896104
53 BGO 0.466667 0.924051
54 YGP 0.464286 0.878049
55 GDP AF3 0.458716 0.865854
56 GDP ALF 0.458716 0.865854
57 JB3 0.458333 0.924051
58 TPG 0.457364 0.820225
59 CAG 0.456 0.858824
60 G1G 0.448819 0.901235
61 2MD 0.443548 0.869048
62 PGD 0.44186 0.901235
63 DG DG 0.4375 0.888889
64 MGP 0.433962 0.935897
65 G G 0.433628 0.910256
66 MGD 0.433071 0.869048
67 GGM 0.432 0.901235
68 U2G 0.430894 0.9125
69 MD1 0.430769 0.891566
70 6G0 0.429907 0.935897
71 CG2 0.424 0.9125
72 GDP 7MG 0.423729 0.8875
73 SGP 0.421569 0.82716
74 FEG 0.419355 0.879518
75 ZGP 0.416 0.869048
76 01G 0.413793 0.879518
77 DBG 0.413534 0.924051
78 CGP 0.412698 0.890244
79 GPC 0.410853 0.857143
80 G G U 0.408333 0.935065
81 I2C FE2 CMO CMO 0.407692 0.788889
82 5GP 5GP 0.401869 0.883117
83 DDS 0.401869 0.810127
84 DTP 0.401869 0.858974
85 FE9 0.401515 0.757895
86 3ZE 0.4 0.884615
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4XJ6; Ligand: GH3; Similar sites found: 13
This union binding pocket(no: 1) in the query (biounit: 4xj6.bio1) has 19 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2Q0D ATP 0.00001707 0.54595 1.41643
2 5U8U FAD 0.04456 0.40971 1.7199
3 3JYY PPV 0.01409 0.41032 2.43902
4 3HJ1 UTP 0.0001152 0.48225 2.84238
5 3HIY UTP 0.00006591 0.48607 2.86458
6 4NKT 2KH 0.00003533 0.49801 2.93255
7 2B56 U5P 0.0001641 0.49283 3.1941
8 2B56 UTP 0.0001641 0.49283 3.1941
9 3ER9 3AT 0.005057 0.40948 4.1769
10 5I49 2KH 0.0002903 0.44627 4.6683
11 5W0N 2KH 0.00001609 0.5201 5.21092
12 5BO9 SIA GAL NGS 0.02243 0.40004 5.40541
13 1KNY APC 0.003313 0.42179 6.32411
Pocket No.: 2; Query (leader) PDB : 4XJ6; Ligand: GH3; 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: 4xj6.bio1) has 13 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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