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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 293 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 250 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 204 families.
1 5MKG - 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 : 5MKG; Ligand: C2E; Similar sites found with APoc: 30
This union binding pocket(no: 1) in the query (biounit: 5mkg.bio1) has 26 residues
No: Leader PDB Ligand Sequence Similarity
1 3THR C2F 2.3622
2 4XNV BUR 2.3622
3 1LT3 GAL BGC 2.5
4 4X17 SIA SIA 2.75591
5 5U75 SIA GAL NDG FUC 2.97619
6 2J5V PCA 3.14961
7 1SZ0 M6P 3.14961
8 4NV1 TYD 3.29218
9 4MZU TDR 3.93701
10 3EJ0 11X 4.08163
11 3T5M AMP 4.33071
12 1GYM MYG 5.11811
13 2NZ2 CIR 5.11811
14 4CQB MLI 5.11811
15 3CF6 SP1 5.38922
16 3HCH RSM 5.47945
17 4RGA 3PV 5.51181
18 3QX9 ATP 5.7971
19 2GN2 C5P 5.90551
20 4WUJ FMN 6.12245
21 5TEF GTG 7.48031
22 1WRA PC 10.2362
23 5Z84 CHD 19.2661
24 5ZCO CHD 19.2661
25 2Y69 CHD 19.7368
26 3GFZ C2E 27.1654
27 4FOJ C2E 38.5827
28 4FOU C2E 38.5827
29 3HV8 C2E 40.5512
30 3PJU C2E 44.1767
Pocket No.: 2; Query (leader) PDB : 5MKG; Ligand: C2E; Similar sites found with APoc: 23
This union binding pocket(no: 2) in the query (biounit: 5mkg.bio2) has 26 residues
No: Leader PDB Ligand Sequence Similarity
1 2PR5 FMN None
2 1N9L FMN None
3 6GNO XDI None
4 5H20 GLC None
5 4EES FMN 2.6087
6 2V0U FMN 2.73973
7 5EFW FMN 2.75862
8 5YW5 ADE 3.35196
9 4GCZ FMN 3.37662
10 3R1Z ALA DGL 3.43008
11 5DJU FMN 4.91803
12 6BND OPE 5.11811
13 4R38 RBF 6.42857
14 4HIA FMN 6.81818
15 2WKQ FMN 7.08661
16 3DOO SKM 7.48031
17 3GNP SOG 7.48031
18 2Z6C FMN 8.52713
19 5SVV FMN 8.75912
20 3T50 FMN 10.1562
21 2Z6D FMN 11.5385
22 6GG9 FMN 14.1975
23 5DJT FMN 14.7541
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