Receptor
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
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
C2E A:501;
B:501;
Valid;
Valid;
none;
none;
Kd ~ 0.5 uM
690.411 C20 H24 N10 O14 P2 c1nc2...
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 1256 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 1068 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 922 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: 59
No: Ligand ECFP6 Tc MDL keys Tc
1 PCG 1 0.986111
2 35G 1 0.986111
3 C2E 1 1
4 4BW 0.806818 1
5 1YD 0.806818 1
6 5GP 5GP 0.743902 0.958904
7 4UR 0.731959 1
8 6SW 0.627907 0.944444
9 1YC 0.616162 0.972222
10 6J7 0.58427 0.934211
11 2BA 0.534091 0.916667
12 CMP 0.534091 0.902778
13 GMP 0.53012 0.828947
14 1SY 0.495575 1
15 SGP 0.483871 0.825
16 6SZ 0.483871 0.916667
17 3GP 0.478261 0.92
18 1OR 0.474747 0.741176
19 5GP 0.468085 0.933333
20 G 0.468085 0.933333
21 7CH 0.467391 0.888889
22 6SX 0.462366 0.861111
23 6JR 0.457944 0.944444
24 G2R 0.457143 0.886076
25 GPX 0.451923 0.894737
26 GP3 0.44898 0.947368
27 2GP 0.446809 0.907895
28 GDP BEF 0.445545 0.851852
29 GDP 0.444444 0.921053
30 GP2 0.444444 0.886076
31 GNH 0.44 0.909091
32 P2G 0.4375 0.881579
33 G2P 0.436893 0.886076
34 GDP MG 0.435644 0.873418
35 ALF 5GP 0.431373 0.841463
36 GTP 0.431373 0.921053
37 GMV 0.431373 0.897436
38 G1R 0.427184 0.909091
39 GCP 0.427184 0.897436
40 GNP 0.423077 0.897436
41 GSP 0.423077 0.875
42 G3D 0.423077 0.933333
43 GDP AF3 0.420561 0.841463
44 BEF GDP 0.419048 0.841463
45 GTP MG 0.419048 0.873418
46 GCP G 0.415094 0.884615
47 G4P 0.415094 0.933333
48 GAV 0.415094 0.886076
49 P1G 0.414141 0.87013
50 Y9Z 0.410714 0.833333
51 G G 0.409091 0.934211
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 G5P 0.4 0.947368
58 0O2 0.4 0.933333
59 GPG 0.4 0.935065
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4ETZ; Ligand: C2E; Similar sites found: 34
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) Sequence Similarity
1 1UO5 PIH 0.00291 0.45827 None
2 1UO4 PIH 0.01762 0.40586 None
3 3I5C C2E 0.00007719 0.4812 0.970874
4 5BYZ 4WE 0.02358 0.4121 2.0202
5 1NP7 FAD 0.03431 0.40238 2.3569
6 2J07 HDF 0.01764 0.43597 2.85714
7 2J07 FAD 0.01764 0.43597 2.85714
8 1KQN NAD 0.03042 0.40858 2.86738
9 4UCC ZKW 0.01858 0.40753 3.00429
10 4DQ2 BTX 0.01872 0.4161 3.0303
11 1SR7 MOF 0.02884 0.40868 3.0888
12 4X7G NAP 0.01323 0.41198 3.18725
13 4U63 FAD 0.02581 0.4076 3.367
14 1WDA BAG 0.01009 0.40286 3.367
15 1UGW GAL 0.01864 0.41433 3.7594
16 1UGY GLA GLC 0.01968 0.4118 3.7594
17 1JAC AMG 0.02218 0.40489 3.7594
18 1WS4 GYP 0.02424 0.40256 3.7594
19 4YMX ARG 0.009614 0.4064 3.84615
20 5OCA 9QZ 0.009937 0.43472 3.96825
21 1FM9 570 0.01305 0.4255 4.41176
22 3G9E RO7 0.03628 0.40561 4.42804
23 1JGS SAL 0.02275 0.41909 5.07246
24 4RW3 PLM 0.009521 0.43324 5.72391
25 1LLO NAA NAA AMI 0.02474 0.40591 5.86081
26 1Y60 H4M 0.02214 0.40553 5.91716
27 4MUS LY0 0.006395 0.40685 6.16114
28 4YRY FAD 0.04954 0.40665 6.39731
29 5LE1 6UW 0.01231 0.40426 7.07071
30 1U2Z SAH 0.01882 0.40759 7.40741
31 2B9W FAD 0.0317 0.42617 10.101
32 5N87 N66 0.01895 0.42162 11.1111
33 3ML1 MGD 0.04452 0.42542 13.1313
34 5K13 6Q7 0.02454 0.40017 21.9512
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) Sequence Similarity
1 5L7G 6QE 0.01552 0.41472 1.3468
2 5DX1 SFG 0.0128 0.41944 2.0202
3 2QCD U5P 0.01906 0.40351 2.30769
4 2PX6 DH9 0.0138 0.4031 3.16456
5 1I0B PEL 0.0194 0.40484 3.367
6 3MI2 PFU 0.04913 0.40293 3.367
7 2E2R 2OH 0.03935 0.40175 3.68852
8 2VAR ANP 0.02423 0.40481 3.7037
9 1O9P MLA 0.01163 0.40179 3.7037
10 4P6X HCY 0.01697 0.4263 4.70588
11 1UM0 FMN 0.03463 0.40237 4.7138
12 4MGB XDH 0.01523 0.41658 5.4902
13 2ZPA ADP 0.003266 0.45459 6.06061
14 5I34 IMP 0.01668 0.4041 6.06061
15 2ZL4 ALA ALA ALA ALA 0.007319 0.40034 6.12245
16 5UIU 8CG 0.03529 0.40695 7.40741
17 4PIV NDP 0.04381 0.40382 9.42761
18 4Q9N NAI 0.02418 0.41913 9.76431
19 5X1M THG 0.01746 0.42165 10.101
20 5X1M DHB 0.01992 0.4166 10.101
21 5C2H 4PX 0.02635 0.42402 14.4781
22 5DX0 SFG 0.005972 0.43577 30
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