Receptor
PDB id Resolution Class Description Source Keywords
4DN0 2.3 Å NON-ENZYME: OTHER PELD 156-455 FROM PSEUDOMONAS AERUGINOSA PA14 IN COMPLEX WIT PSEUDOMONAS AERUGINOSA GAF DOMAIN GGDEF DOMAIN C-DI-GMP RECEPTOR BACTERIAL INNERMEMBRANE NUCLEOTIDE-BINDING PROTEIN
Ref.: STRUCTURE OF THE CYTOPLASMIC REGION OF PELD, A DEGE DIGUANYLATE CYCLASE RECEPTOR THAT REGULATES EXOPOLYSACCHARIDE PRODUCTION IN PSEUDOMONAS AERUGIN J.BIOL.CHEM. V. 287 23582 2012
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
C2E A:501;
A:502;
 Valid;
Valid;
 none;
none;
 Kd = 1.9 uM
690.411 C20 H24 N10 O14 P2 c1nc2...
NA A:504;
A:505;
 Part of Protein;
Part of Protein;
 none;
none;
 submit data
22.99 Na [Na+]
SO4 A:503;
 Invalid;
 none;
 submit data
96.063 O4 S [O-]S...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4ETZ 2.05 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF PELD 158-CT FROM PSEUDOMONAS AERUGINOSA PSEUDOMONAS AERUGINOSA C-DI-GMP SIGNALING PROTEIN
Ref.: STRUCTURES OF THE PELD CYCLIC DIGUANYLATE EFFECTOR IN PELLICLE FORMATION IN PSEUDOMONAS AERUGINOSA PAO J.BIOL.CHEM. V. 287 30191 2012
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1610 families.
1 4ETZ Kd ~ 0.5 uM C2E C20 H24 N10 O14 P2 c1nc2c(n1[....
2 4EU0 Kd = 0.4 uM C2E C20 H24 N10 O14 P2 c1nc2c(n1[....
3 4DN0 Kd = 1.9 uM C2E C20 H24 N10 O14 P2 c1nc2c(n1[....
4 4EUV Kd ~ 0.5 uM C2E C20 H24 N10 O14 P2 c1nc2c(n1[....
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1331 families.
1 4ETZ Kd ~ 0.5 uM C2E C20 H24 N10 O14 P2 c1nc2c(n1[....
2 4EU0 Kd = 0.4 uM C2E C20 H24 N10 O14 P2 c1nc2c(n1[....
3 4DN0 Kd = 1.9 uM C2E C20 H24 N10 O14 P2 c1nc2c(n1[....
4 4EUV Kd ~ 0.5 uM C2E C20 H24 N10 O14 P2 c1nc2c(n1[....
50% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1144 families.
1 4ETZ Kd ~ 0.5 uM C2E C20 H24 N10 O14 P2 c1nc2c(n1[....
2 4EU0 Kd = 0.4 uM C2E C20 H24 N10 O14 P2 c1nc2c(n1[....
3 4DN0 Kd = 1.9 uM C2E C20 H24 N10 O14 P2 c1nc2c(n1[....
4 4EUV Kd ~ 0.5 uM C2E C20 H24 N10 O14 P2 c1nc2c(n1[....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: C2E; Similar ligands found: 59
No: Ligand ECFP6 Tc MDL keys Tc
1 PCG 1 0.986111
2 C2E 1 1
3 35G 1 0.986111
4 1YD 0.806818 1
5 4BW 0.806818 1
6 5GP 5GP 0.743902 0.958904
7 4UR 0.731959 1
8 KT2 0.669903 1
9 6SW 0.627907 0.944444
10 1YC 0.616162 0.972222
11 6J7 0.58427 0.934211
12 CMP 0.534091 0.902778
13 2BA 0.534091 0.916667
14 GMP 0.53012 0.828947
15 1SY 0.495575 1
16 SGP 0.483871 0.825
17 6SZ 0.483871 0.916667
18 3GP 0.478261 0.92
19 1OR 0.474747 0.741176
20 G 0.468085 0.933333
21 5GP 0.468085 0.933333
22 7CH 0.467391 0.888889
23 6SX 0.462366 0.861111
24 6JR 0.457944 0.944444
25 G2R 0.457143 0.886076
26 GPX 0.451923 0.894737
27 GP3 0.44898 0.947368
28 2GP 0.446809 0.907895
29 GP2 0.444444 0.886076
30 GDP 0.444444 0.921053
31 GNH 0.44 0.909091
32 KB7 0.44 0.780488
33 P2G 0.4375 0.881579
34 G2P 0.436893 0.886076
35 GMV 0.431373 0.897436
36 GTP 0.431373 0.921053
37 ALF 5GP 0.431373 0.841463
38 GDP BEF 0.427184 0.884615
39 G1R 0.427184 0.909091
40 GCP 0.427184 0.897436
41 GTP MG 0.423077 0.907895
42 G3D 0.423077 0.933333
43 GNP 0.423077 0.897436
44 9GM 0.423077 0.897436
45 GSP 0.423077 0.875
46 GDP AF3 0.420561 0.841463
47 G4P 0.415094 0.933333
48 GAV 0.415094 0.886076
49 P1G 0.414141 0.87013
50 KBD 0.412844 0.825
51 Y9Z 0.410714 0.833333
52 GDP ALF 0.407407 0.841463
53 N6R 0.40708 0.831169
54 N6S 0.40708 0.831169
55 G3A 0.403509 0.947368
56 YGP 0.401786 0.876543
57 GPG 0.4 0.935065
58 0O2 0.4 0.933333
59 G5P 0.4 0.947368
Similar Ligands (3D)
Ligand no: 1; Ligand: C2E; Similar ligands found: 1
No: Ligand Similarity coefficient
1 G G 0.9210
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4ETZ; Ligand: C2E; 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: 4etz.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4ETZ; Ligand: C2E; 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: 4etz.bio2) has 11 residues
No: Leader PDB Ligand Sequence Similarity
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