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 NUCLEOTIDYLTRATRANSFERASE
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 NUCLEOTIDYLTRATRANSFERASE
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 1610 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 1331 families.
1 4XJ6 - GH3 C10 H16 N5 O13 P3 c1nc2c(n1[....
2 4XJ3 - GTP C10 H16 N5 O14 P3 c1nc2c(n1[....
3 4TY0 - 38V C21 H30 N10 O19 P4 c1nc(c2c(n....
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 1144 families.
1 4XJ6 - GH3 C10 H16 N5 O13 P3 c1nc2c(n1[....
2 4XJ3 - GTP C10 H16 N5 O14 P3 c1nc2c(n1[....
3 4TY0 - 38V C21 H30 N10 O19 P4 c1nc(c2c(n....
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 (2D)
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 9GM 0.55 0.948052
18 5GP 0.542553 0.96
19 G 0.542553 0.96
20 GCP 0.54 0.973684
21 GPX 0.533981 0.946667
22 GPD 0.531532 0.925
23 G5P 0.527273 0.948052
24 GTG 0.522936 0.9125
25 G2P 0.519608 0.961039
26 G3A 0.518182 0.948052
27 6CK 0.518182 0.9125
28 DGP 0.515789 0.935065
29 DG 0.515789 0.935065
30 GP2 0.515152 0.961039
31 GMV 0.514852 0.948052
32 GDC 0.513761 0.935897
33 GDD 0.513761 0.935897
34 GKE 0.513761 0.935897
35 2GP 0.505263 0.96
36 3GP 0.505263 0.946667
37 Y9Z 0.5 0.902439
38 GFB 0.495495 0.935897
39 GDR 0.495495 0.935897
40 GPG 0.490741 0.935897
41 CUU 0.489796 0.92
42 GMP 0.488889 0.855263
43 JB2 0.482456 0.935897
44 GKD 0.482456 0.935897
45 GDP BEF 0.480769 0.910256
46 P2G 0.479592 0.883117
47 NGD 0.478992 0.935897
48 GDX 0.478261 0.948052
49 GTP MG 0.47619 0.934211
50 ALF 5GP 0.471154 0.865854
51 P1G 0.47 0.896104
52 BGO 0.466667 0.924051
53 YGP 0.464286 0.878049
54 GDP ALF 0.458716 0.865854
55 GDP AF3 0.458716 0.865854
56 JB3 0.458333 0.924051
57 TPG 0.457364 0.820225
58 CAG 0.456 0.858824
59 QBQ 0.451923 0.96
60 G1G 0.448819 0.901235
61 2MD 0.443548 0.869048
62 PGD 0.44186 0.901235
63 KB7 0.438095 0.804878
64 MGP 0.433962 0.935897
65 MGD 0.433071 0.869048
66 GGM 0.432 0.901235
67 U2G 0.430894 0.9125
68 MD1 0.430769 0.891566
69 6G0 0.429907 0.935897
70 CG2 0.424 0.9125
71 GDP 7MG 0.423729 0.8875
72 SGP 0.421569 0.82716
73 FEG 0.419355 0.879518
74 ZGP 0.416 0.869048
75 01G 0.413793 0.879518
76 DBG 0.413534 0.924051
77 CGP 0.412698 0.890244
78 C1Z 0.412281 0.986486
79 KBD 0.412281 0.804878
80 GPC 0.410853 0.857143
81 CZF 0.401869 0.907895
82 5GP 5GP 0.401869 0.883117
83 DTP 0.401869 0.858974
84 DDS 0.401869 0.810127
85 FE9 0.401515 0.757895
86 3ZE 0.4 0.884615
Similar Ligands (3D)
Ligand no: 1; Ligand: GH3; Similar ligands found: 13
No: Ligand Similarity coefficient
1 APC 0.9510
2 AGS 0.9015
3 ANP 0.8961
4 UTP 0.8948
5 ADP BEF 0.8791
6 JSQ 0.8765
7 CTP 0.8739
8 ATP 0.8730
9 2KH 0.8726
10 ADP ALF 0.8717
11 ACP 0.8712
12 TAT 0.8668
13 2TM 0.8618
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4XJ6; Ligand: GH3; 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: 4xj6.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4XJ6; Ligand: GH3; 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: 4xj6.bio1) has 13 residues
No: Leader PDB Ligand Sequence Similarity
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