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Receptor
PDB id Resolution Class Description Source Keywords
3PJU 2.5 Å NON-ENZYME: BINDING STRUCTURE OF PSEUDOMONAS FLUORESCENCE LAPD EAL DOMAIN COMPLE C-DI-GMP, P6522 PSEUDOMONAS FLUORESCENS TIM BARREL C-DI-GMP RECEPTOR LYASE
Ref.: STRUCTURAL BASIS FOR C-DI-GMP-MEDIATED INSIDE-OUT S CONTROLLING PERIPLASMIC PROTEOLYSIS. PLOS BIOL. V. 9 E1000 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
C2E A:2256;
Valid;
none;
Kd = 13.1 uM
690.411 C20 H24 N10 O14 P2 c1nc2...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3PJU 2.5 Å NON-ENZYME: BINDING STRUCTURE OF PSEUDOMONAS FLUORESCENCE LAPD EAL DOMAIN COMPLE C-DI-GMP, P6522 PSEUDOMONAS FLUORESCENS TIM BARREL C-DI-GMP RECEPTOR LYASE
Ref.: STRUCTURAL BASIS FOR C-DI-GMP-MEDIATED INSIDE-OUT S CONTROLLING PERIPLASMIC PROTEOLYSIS. PLOS BIOL. V. 9 E1000 2011
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 510 families.
1 3PJU Kd = 13.1 uM C2E C20 H24 N10 O14 P2 c1nc2c(n1[....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 391 families.
1 3PJU Kd = 13.1 uM C2E C20 H24 N10 O14 P2 c1nc2c(n1[....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 298 families.
1 3PJU Kd = 13.1 uM C2E C20 H24 N10 O14 P2 c1nc2c(n1[....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: C2E; Similar ligands found: 57
No: Ligand ECFP6 Tc MDL keys Tc
1 35G 1 0.986111
2 C2E 1 1
3 PCG 1 0.986111
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 CMP 0.534091 0.902778
12 2BA 0.534091 0.916667
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 G 0.468085 0.933333
20 5GP 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 GP2 0.444444 0.886076
29 GDP 0.444444 0.921053
30 GNH 0.44 0.909091
31 P2G 0.4375 0.881579
32 G2P 0.436893 0.886076
33 GMV 0.431373 0.897436
34 GTP 0.431373 0.921053
35 ALF 5GP 0.431373 0.841463
36 G1R 0.427184 0.909091
37 GCP 0.427184 0.897436
38 G3D 0.423077 0.933333
39 9GM 0.423077 0.897436
40 GSP 0.423077 0.875
41 GNP 0.423077 0.897436
42 GDP AF3 0.420561 0.841463
43 G4P 0.415094 0.933333
44 GAV 0.415094 0.886076
45 P1G 0.414141 0.87013
46 Y9Z 0.410714 0.833333
47 GCP G 0.409091 0.894737
48 GDP ALF 0.407407 0.841463
49 ALF GDP 0.407407 0.841463
50 N6R 0.40708 0.831169
51 N6S 0.40708 0.831169
52 G G 0.40708 0.947368
53 G3A 0.403509 0.947368
54 YGP 0.401786 0.876543
55 GPG 0.4 0.935065
56 G5P 0.4 0.947368
57 0O2 0.4 0.933333
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3PJU; Ligand: C2E; Similar sites found with APoc: 52
This union binding pocket(no: 1) in the query (biounit: 3pju.bio1) has 28 residues
No: Leader PDB Ligand Sequence Similarity
1 2W5P CL8 None
2 6BMN PAP None
3 5O3N 4LU 1.60643
4 2G30 ALA ALA PHE 2.00803
5 2OWZ CIT 2.00803
6 3JQ9 AX1 2.00803
7 5JDI 6JO 2.00803
8 4CM9 YGL 2.00803
9 5N53 8NB 2.05128
10 5X7Q GLC GLC 2.40964
11 1QH9 LAC 2.58621
12 1UC2 SUC 2.81124
13 1OBD AMP 3.21285
14 2JBM SRT 3.21285
15 1ND4 KAN 4.01606
16 1PVC ILE SER GLU VAL 4.41767
17 4MAF ADX 4.41767
18 3FXU TSU 4.81928
19 5AWQ GLC GLC 5.22088
20 1XVB BBU 5.62249
21 1XVB BHL 5.62249
22 3W9Z FMN 5.62249
23 5LE1 6UW 5.62249
24 2J0B UDP 6.4257
25 4OUJ LBT 6.4257
26 2ZBA COA 7.63052
27 1ELI PYC 8.43373
28 3N75 G4P 8.43373
29 3B0P FMN 9.23695
30 4NAE 1GP 9.77778
31 4YFB PAC 10.4418
32 4G9N NGA 10.4895
33 3FU7 KIA 10.8434
34 4M3P HCS 10.8434
35 4KBA 1QM 12.4498
36 2JG8 SEP 12.9771
37 3QX9 ATP 13.0435
38 4C2C ALA ALA ALA 13.253
39 5A04 BGC 13.253
40 4YEE 4CQ 14.4444
41 3NZ1 3NY 14.4578
42 1VHZ APR 16.6667
43 3MEH THP 17.4825
44 3GFZ C2E 30.1205
45 4FOJ C2E 38.9558
46 4FOU C2E 38.9558
47 3N3T C2E 41.7671
48 4LJ3 C2E 43.7751
49 5MF5 C2E 44.1767
50 5MKG C2E 44.1767
51 5M1T C2E 46.988
52 3HV8 C2E 47.3896
Pocket No.: 2; Query (leader) PDB : 3PJU; 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: 3pju.bio1) has 28 residues
No: Leader PDB Ligand Sequence Similarity
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