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 793 families.
1 4ETZ Kd ~ 0.5 uM C2E C20 H24 N10 O14 P2 c1nc2c(n1[....
2 4EU0 Kd ~ 0.5 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 688 families.
1 4ETZ Kd ~ 0.5 uM C2E C20 H24 N10 O14 P2 c1nc2c(n1[....
2 4EU0 Kd ~ 0.5 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 623 families.
1 4ETZ Kd ~ 0.5 uM C2E C20 H24 N10 O14 P2 c1nc2c(n1[....
2 4EU0 Kd ~ 0.5 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
Ligand no: 1; Ligand: C2E; Similar ligands found: 51
No: Ligand ECFP6 Tc MDL keys Tc
1 C2E 1 1
2 35G 1 0.986111
3 PCG 1 0.986111
4 1YD 0.806818 1
5 5GP 5GP 0.743902 0.958904
6 1YC 0.616162 0.972222
7 CMP 0.534091 0.902778
8 2BA 0.534091 0.916667
9 GMP 0.53012 0.828947
10 1SY 0.495575 1
11 SGP 0.483871 0.825
12 3GP 0.478261 0.92
13 1OR 0.474747 0.741176
14 5GP 0.468085 0.933333
15 G 0.468085 0.933333
16 7CH 0.467391 0.888889
17 G2R 0.457143 0.886076
18 GPX 0.451923 0.894737
19 GP3 0.44898 0.947368
20 2GP 0.446809 0.907895
21 GDP 0.444444 0.921053
22 GP2 0.444444 0.886076
23 GNH 0.44 0.909091
24 P2G 0.4375 0.881579
25 G2P 0.436893 0.886076
26 GDP MG 0.435644 0.873418
27 GTP 0.431373 0.921053
28 GMV 0.431373 0.897436
29 ALF 5GP 0.431373 0.841463
30 GCP 0.427184 0.897436
31 G1R 0.427184 0.909091
32 G3D 0.423077 0.933333
33 GNP 0.423077 0.897436
34 GSP 0.423077 0.875
35 GDP AF3 0.420561 0.841463
36 GTP MG 0.419048 0.873418
37 BEF GDP 0.419048 0.841463
38 GAV 0.415094 0.886076
39 GCP G 0.415094 0.884615
40 G4P 0.415094 0.933333
41 P1G 0.414141 0.87013
42 Y9Z 0.410714 0.833333
43 GDP ALF 0.407407 0.841463
44 N6S 0.40708 0.831169
45 N6R 0.40708 0.831169
46 G G 0.40708 0.947368
47 G3A 0.403509 0.947368
48 YGP 0.401786 0.876543
49 0O2 0.4 0.933333
50 GPG 0.4 0.935065
51 G5P 0.4 0.947368
Similar Binding Sites
Pocket no: 1; Query (leader) PDB : 4ETZ; Ligand: C2E; Similar sites found: 32
This union binding pocket (no: 1) in the query (biounit: 4etz.bio1) has 13 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc)
1 4ETZ C2E 1.021e-14 1
2 3BRE C2E 3.864e-06 0.51074
3 3I5C C2E 0.0001649 0.50245
4 1OVD FMN 0.03412 0.41076
5 2VNI A2P 0.04072 0.41004
6 1DKF BMS 0.02945 0.40005
7 4B1V ATP 0.0482 0.39973
8 4IXH IMP 0.04027 0.39861
9 3OIX FMN 0.03297 0.39844
10 4BS0 6NT 0.008984 0.39668
11 4LZJ 22H 0.04592 0.39135
12 1LJ8 NAD 0.0353 0.39016
13 3ZBQ GDP 0.03519 0.39
14 2WPX ACO 0.03594 0.38823
15 4H3Q ANP 0.04386 0.38759
16 4URS C2E 0.02979 0.38639
17 1M2W NAD 0.04382 0.38593
18 1H7F C5P 0.04045 0.3843
19 3JRX S1A 0.03992 0.38378
20 2WPW ACO 0.03909 0.38209
21 1RPJ ALL 0.02793 0.382
22 3MKN DNB 0.04593 0.38135
23 1XV5 UDP 0.04693 0.37972
24 4MG7 27H 0.04819 0.37406
25 2HPL ASP 0.04249 0.36538
26 1RYO OXL 0.01425 0.36241
27 1GNY XYP 0.01895 0.35639
28 1WS5 MMA 0.007471 0.3546
29 1HPG BOC 0.02552 0.35361
30 1UGW GAL 0.009934 0.35114
31 1KUJ MMA 0.01141 0.34947
32 4AKB GAL 0.02693 0.34532
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