Receptor
PDB id Resolution Class Description Source Keywords
5MKG 2.44 Å EC: 7.-.-.- PA3825-EAL CA-CDG STRUCTURE PSEUDOMONAS AERUGINOSA EAL PHOSPHODIESTERASE BIOFILM FORMATION P AERUGINOSA PA3HYDROLASE
Ref.: DIMERISATION INDUCED FORMATION OF THE ACTIVE SITE A IDENTIFICATION OF THREE METAL SITES IN EAL-PHOSPHODIESTERASES. SCI REP V. 7 42166 2017
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CA A:301;
B:303;
B:302;
B:305;
A:303;
B:301;
A:302;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Invalid;
Part of Protein;
none;
none;
none;
none;
none;
none;
none;
submit data
40.078 Ca [Ca+2...
C2E A:304;
B:304;
Valid;
Valid;
none;
none;
submit data
690.411 C20 H24 N10 O14 P2 c1nc2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5MKG 2.44 Å EC: 7.-.-.- PA3825-EAL CA-CDG STRUCTURE PSEUDOMONAS AERUGINOSA EAL PHOSPHODIESTERASE BIOFILM FORMATION P AERUGINOSA PA3HYDROLASE
Ref.: DIMERISATION INDUCED FORMATION OF THE ACTIVE SITE A IDENTIFICATION OF THREE METAL SITES IN EAL-PHOSPHODIESTERASES. SCI REP V. 7 42166 2017
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 250 families.
1 5MKG - 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 217 families.
1 5MKG - 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 181 families.
1 5MKG - 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 : 5MKG; Ligand: C2E; Similar sites found: 7
This union binding pocket(no: 1) in the query (biounit: 5mkg.bio1) has 26 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4XNV BUR 0.02909 0.40735 2.3622
2 2J5V PCA 0.00927 0.4357 3.14961
3 3GFZ C2E 0.0000000003601 0.68533 27.1654
4 4FOJ C2E 0.0000002856 0.61811 38.5827
5 4FOU C2E 0.000001307 0.57339 38.5827
6 3HV8 C2E 0.0000000002065 0.65608 40.5512
7 3PJU C2E 0.0001072 0.50509 44.1767
Pocket No.: 2; Query (leader) PDB : 5MKG; Ligand: C2E; Similar sites found: 8
This union binding pocket(no: 2) in the query (biounit: 5mkg.bio2) has 26 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2PR5 FMN 0.003045 0.42471 None
2 1N9L FMN 0.004131 0.41885 None
3 2V0U FMN 0.007488 0.40742 2.73973
4 5EFW FMN 0.006056 0.4115 2.75862
5 5DJU FMN 0.009185 0.40031 4.91803
6 4WUJ FMN 0.001588 0.4006 6.12245
7 3P7N FMN 0.007511 0.40736 8.26772
8 3T50 FMN 0.006282 0.4108 10.1562
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