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(n1C....
2 4EU0 Kd ~ 0.5 uM C2E C20 H24 N10 O14 P2 c1nc2c(n1C....
3 4DN0 Kd = 1.9 uM C2E C20 H24 N10 O14 P2 c1nc2c(n1C....
4 4EUV Kd ~ 0.5 uM C2E C20 H24 N10 O14 P2 c1nc2c(n1C....
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(n1C....
2 4EU0 Kd ~ 0.5 uM C2E C20 H24 N10 O14 P2 c1nc2c(n1C....
3 4DN0 Kd = 1.9 uM C2E C20 H24 N10 O14 P2 c1nc2c(n1C....
4 4EUV Kd ~ 0.5 uM C2E C20 H24 N10 O14 P2 c1nc2c(n1C....
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(n1C....
2 4EU0 Kd ~ 0.5 uM C2E C20 H24 N10 O14 P2 c1nc2c(n1C....
3 4DN0 Kd = 1.9 uM C2E C20 H24 N10 O14 P2 c1nc2c(n1C....
4 4EUV Kd ~ 0.5 uM C2E C20 H24 N10 O14 P2 c1nc2c(n1C....
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 (Proteins are less than 50% similar to leader)
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 15 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc)
1 3I5C C2E 0.00007719 0.4812
2 1UO5 PIH 0.00291 0.45827
3 2J07 HDF 0.01764 0.43597
4 2J07 FAD 0.01764 0.43597
5 2J07 FAD 0.01764 0.43597
6 2J07 HDF 0.01764 0.43597
7 1FEE SUC 0.007781 0.42646
8 2B9W FAD 0.0317 0.42617
9 1FM9 570 0.01305 0.4255
10 3ML1 MGD 0.04452 0.42542
11 1JGS SAL 0.02275 0.41909
12 3F33 PFL 0.01822 0.41792
13 4DQ2 BTX 0.01872 0.4161
14 1UGW GAL 0.01864 0.41433
15 3NJ4 AFX 0.04878 0.41232
16 1UGY GLA GLC 0.01968 0.4118
17 4FR3 0V4 0.04285 0.40926
18 1SR7 MOF 0.02884 0.40868
19 1KQN NAD 0.03042 0.40858
20 4CCB OFG 0.01319 0.40838
21 1U2Z SAH 0.01882 0.40759
22 4MUS LY0 0.006395 0.40685
23 1LLO NAA NAA AMI 0.02474 0.40591
24 1UO4 PIH 0.01762 0.40586
25 3G9E RO7 0.03628 0.40561
26 1Y60 H4M 0.02214 0.40553
27 1JAC AMG 0.02218 0.40489
28 1JAC AMG 0.02218 0.40489
29 1WDA BAG 0.01009 0.40286
30 1WS4 GYP 0.02424 0.40256
31 4FR3 LYS ARG ARG LYS SEP VAL 0.04729 0.40246
32 1NP7 FAD 0.03431 0.40238
Pocket No.: 2; Query (leader) PDB : 4ETZ; Ligand: C2E; Similar sites found: 22
This union binding pocket(no: 2) in the query (biounit: 4etz.bio2) has 11 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc)
1 3I5C C2E 0.0000469 0.52545
2 2ZPA ADP 0.003266 0.45459
3 1SR7 MOF 0.01302 0.43238
4 4P6X HCY 0.008281 0.42701
5 4Q9N NAI 0.02418 0.41913
6 4MGB XDH 0.01523 0.41658
7 4P6X HCY 0.0165 0.40987
8 1UGY GLA GLC 0.01209 0.4094
9 4G32 ZPE 0.03802 0.40635
10 1UGW GAL 0.01322 0.40547
11 1I0B PEL 0.0194 0.40484
12 2VAR ANP 0.02423 0.40481
13 4PIV NDP 0.04381 0.40382
14 2QCD U5P 0.01906 0.40351
15 2PX6 DH9 0.0138 0.4031
16 3MI2 PFU 0.04913 0.40293
17 1UM0 FMN 0.03463 0.40237
18 1O9P MLA 0.01163 0.40179
19 1JAC AMG 0.01444 0.40176
20 1JAC AMG 0.01444 0.40176
21 2E2R 2OH 0.03935 0.40175
22 2ZL4 ALA ALA ALA ALA 0.007319 0.40034
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