Receptor
PDB id Resolution Class Description Source Keywords
5XQL 2.49 Å NON-ENZYME: TRANSPORT CRYSTAL STRUCTURE OF A PSEUDOMONAS AERUGINOSA TRANSCRIPTIONA REGULATOR PSEUDOMONAS AERUGINOSA PSEUDOMONAS AERUGINOSA TRANSCRIPTIONAL REGULATOR TRANSCRIP
Ref.: CRYSTAL STRUCTURE OF BRLR WITH C-DI-GMP BIOCHEM. BIOPHYS. RES. V. 490 260 2017 COMMUN.
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
C2E A:302;
A:301;
Valid;
Valid;
none;
none;
submit data
690.411 C20 H24 N10 O14 P2 c1nc2...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5XQL 2.49 Å NON-ENZYME: TRANSPORT CRYSTAL STRUCTURE OF A PSEUDOMONAS AERUGINOSA TRANSCRIPTIONA REGULATOR PSEUDOMONAS AERUGINOSA PSEUDOMONAS AERUGINOSA TRANSCRIPTIONAL REGULATOR TRANSCRIP
Ref.: CRYSTAL STRUCTURE OF BRLR WITH C-DI-GMP BIOCHEM. BIOPHYS. RES. V. 490 260 2017 COMMUN.
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 199 families.
1 5XQL - 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 166 families.
1 5XQL - 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 141 families.
1 5XQL - 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 : 5XQL; Ligand: C2E; Similar sites found: 74
This union binding pocket(no: 1) in the query (biounit: 5xql.bio1) has 7 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4CQK PIO 0.00008736 0.40464 None
2 4OLT GCS GCS GCS GCS GCS GCS 0.04538 0.43409 1.6129
3 4I54 1C1 0.01199 0.43889 1.71821
4 2D7D ADP 0.001402 0.44525 2.06186
5 4BAS GNP 0.03778 0.40168 2.06186
6 1KSH GDP 0.03601 0.40202 2.15054
7 4PFO ADP 0.01301 0.42667 2.15736
8 1RE8 BD2 0.004039 0.48216 2.4055
9 5GXU FAD 0.003341 0.44292 2.4055
10 1KK1 GNP 0.02081 0.40783 2.4055
11 4KQW NAP 0.04519 0.40268 2.4055
12 4CFP NAG AMU NAG AMV 0.02773 0.40203 2.4055
13 3HGM ATP 0.004085 0.46395 2.72109
14 5WRJ A3P 0.002313 0.4181 2.74914
15 5FOE GDP 0.02383 0.41295 2.74914
16 1AQU A3P 0.008414 0.40904 2.74914
17 4BV6 FAD 0.03806 0.40692 2.74914
18 5FG3 GDP 0.02167 0.40503 2.74914
19 4N9I PCG 0.0452 0.41699 2.85714
20 4B7P 9UN 0.01184 0.46307 3.04348
21 1OS1 PYR 0.02911 0.43725 3.09278
22 1OS1 ATP 0.0279 0.43725 3.09278
23 3B9A NAG NAG NAG NAG NAG NAG 0.01369 0.43382 3.09278
24 3ZL8 ADP 0.01966 0.4079 3.09278
25 5EP2 AZU 0.01796 0.40151 3.125
26 5GM9 CBK 0.01157 0.40121 3.28639
27 4U5X GNP 0.03616 0.40207 3.37079
28 2WK2 SN5 SN5 NGT 0.01078 0.43872 3.43643
29 2WK2 SN5 SN5 0.01078 0.43872 3.43643
30 1D8T GDP 0.02478 0.40106 3.56234
31 2MBR FAD 0.006598 0.49935 3.78007
32 2MBR EPU 0.006439 0.49935 3.78007
33 3PE2 E1B 0.00509 0.45586 3.78007
34 1NVU GTP 0.03979 0.41542 3.78007
35 2VOH CIT 0.00155 0.43079 3.82166
36 4E03 ADP 0.02154 0.40818 3.8835
37 3R5Y F42 0.002781 0.46482 4.08163
38 4XB2 NDP 0.02825 0.43388 4.12371
39 4XB2 HSE 0.03986 0.43388 4.12371
40 2FKF G16 0.006301 0.40053 4.12371
41 5O4J PJL 0.001694 0.453 4.37956
42 3AJ4 SEP 0.0002443 0.41912 4.46429
43 3AB3 GDP 0.03358 0.40371 5.28455
44 3JQQ FAD 0.01101 0.40326 5.84192
45 2D7C GTP 0.02416 0.40525 5.98802
46 2C77 GNP 0.03559 0.40397 6.18557
47 5MEX SZZ 0.02352 0.40206 6.18557
48 5MEX PAP 0.01115 0.40206 6.18557
49 4LX0 BEF GDP 0.0245 0.40875 6.21469
50 3UDZ ADP 0.02826 0.41616 6.52921
51 5IDM ANP 0.02418 0.41069 6.70391
52 1UAD GNP 0.0427 0.40735 7.07071
53 4FUT ATP 0.0262 0.42025 7.2165
54 4J1Q NDP 0.04604 0.41098 7.2165
55 3WXM GTP 0.04096 0.40887 7.2165
56 2XMY CDK 0.045 0.44833 7.38255
57 3MHP FAD 0.007271 0.4025 7.56014
58 5UKL SIX 0.03988 0.4051 7.90378
59 5IQD RIO 0.0217 0.4426 8.24742
60 5IQD GNP 0.02096 0.4426 8.24742
61 4DV8 0LX 0.01186 0.43254 8.24742
62 1G51 AMO 0.005417 0.47362 8.62069
63 1DS6 GDP 0.01981 0.41704 8.88889
64 1Q8Y ADP 0.01517 0.41532 8.93471
65 5HES 032 0.001384 0.42598 9.27835
66 4RGQ 1GP 0.01764 0.4242 9.27835
67 4RGQ NDP 0.01626 0.41647 9.27835
68 4RGQ 13P 0.02169 0.41588 9.27835
69 2EW1 GNP 0.0429 0.4019 9.45274
70 5H5J FAD 0.02733 0.40438 10.6529
71 4D0N GDP 0.01962 0.41546 12.4324
72 5I0H ADP BEF 0.01175 0.41716 20.9622
73 1TU3 GNP 0.04837 0.40639 24.0506
74 4A2A ATP 0.008677 0.44651 31.25
Pocket No.: 2; Query (leader) PDB : 5XQL; Ligand: C2E; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 5xql.bio1) has 7 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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