Receptor
PDB id Resolution Class Description Source Keywords
4URG 1.9 Å EC: 7.-.-.- CRYSTAL STRUCTURE OF GGDEF DOMAIN FROM T.MARITIMA (ACTIVE-LI THERMOTOGA MARITIMA LYASE
Ref.: STRUCTURE OF A DIGUANYLATE CYCLASE FROM THERMOTOGA MARITIMA: INSIGHTS INTO ACTIVATION, FEEDBACK INHIBI THERMOSTABILITY PLOS ONE V. 9 10912 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
C2E A:1240;
A:1241;
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
4URG 1.9 Å EC: 7.-.-.- CRYSTAL STRUCTURE OF GGDEF DOMAIN FROM T.MARITIMA (ACTIVE-LI THERMOTOGA MARITIMA LYASE
Ref.: STRUCTURE OF A DIGUANYLATE CYCLASE FROM THERMOTOGA MARITIMA: INSIGHTS INTO ACTIVATION, FEEDBACK INHIBI THERMOSTABILITY PLOS ONE V. 9 10912 2014
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 250 families.
1 4URG - C2E C20 H24 N10 O14 P2 c1nc2c(n1[....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 217 families.
1 4URG - C2E C20 H24 N10 O14 P2 c1nc2c(n1[....
2 4URS - C2E C20 H24 N10 O14 P2 c1nc2c(n1[....
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 4ZVF - GAV C10 H16 N5 O13 P3 S c1nc2c(n1[....
2 4URG - C2E C20 H24 N10 O14 P2 c1nc2c(n1[....
3 4URS - 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 : 4URG; Ligand: C2E; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 4urg.bio1) has 6 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4URG; Ligand: C2E; Similar sites found: 85
This union binding pocket(no: 2) in the query (biounit: 4urg.bio1) has 12 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2QO4 CHD 0.03885 0.40698 None
2 1T57 FMN 0.03186 0.40186 None
3 1RQJ RIS 0.03827 0.40108 None
4 2YVE MBT 0.01047 0.41345 1.62162
5 2WPF WPF 0.01191 0.47364 1.79641
6 3IX8 TX3 0.03259 0.40603 2.39521
7 3Q8G PEE 0.04102 0.42098 2.99401
8 2JBM SRT 0.003387 0.41966 2.99401
9 2KCE D16 0.03419 0.41842 2.99401
10 1NJF AGS 0.01543 0.41676 2.99401
11 4RW3 PLM 0.01217 0.41196 2.99401
12 3B6Z CO7 0.03346 0.41098 2.99401
13 3SXF BK5 0.02114 0.42136 3.59281
14 1OLM VTQ 0.02132 0.41532 3.59281
15 3KFC 61X 0.03391 0.41348 3.59281
16 3RG9 WRA 0.04648 0.40901 3.59281
17 1O6U PLM 0.01437 0.40856 3.59281
18 4RDZ MYR 0.02224 0.40056 4.11392
19 5VC5 96M 0.01657 0.42285 4.19162
20 1CX4 CMP 0.008932 0.42056 4.19162
21 1N4H REA 0.01969 0.41287 4.19162
22 3JRS A8S 0.02021 0.40866 4.19162
23 1KUV CA5 0.03988 0.40423 4.19162
24 3CYI ATP 0.002242 0.43363 4.54545
25 1FDQ HXA 0.04135 0.40211 4.58015
26 3KP6 SAL 0.007798 0.41992 4.63576
27 2G86 UMP 0.009588 0.45619 4.79042
28 3HY2 ATP 0.003097 0.43382 4.79042
29 3QVP FAD 0.02981 0.42114 4.79042
30 1FCZ 156 0.0176 0.41555 4.79042
31 2PD4 DCN 0.0288 0.41485 4.79042
32 2PD4 NAD 0.03189 0.41354 4.79042
33 3NDJ JHZ 0.04827 0.4127 4.79042
34 3NDJ SAH 0.04827 0.4127 4.79042
35 5CXI 5TW 0.01589 0.40765 4.79042
36 4IJP 1EH 0.02353 0.40404 4.79042
37 3JYY PPV 0.00994 0.4025 4.79042
38 4I5I NAD 0.04062 0.40202 4.79042
39 4ASE AV9 0.03857 0.4008 4.79042
40 3D78 NBB 0.01769 0.41189 5.04202
41 3L9R L9R 0.03762 0.41381 5.10204
42 4IEH 1E9 0.01863 0.41497 5.32544
43 1N46 PFA 0.004327 0.4548 5.38922
44 4DM8 REA 0.01083 0.42255 5.38922
45 5UR1 YY9 0.04968 0.40902 5.38922
46 2OO8 RAJ 0.02908 0.40311 5.38922
47 1IY8 NAD 0.04168 0.40243 5.38922
48 3Q9N COA 0.04311 0.40042 5.6962
49 3OJF IMJ 0.03013 0.42344 5.98802
50 3Q9O NAD 0.01604 0.41416 5.98802
51 5THZ SAH 0.02155 0.40956 5.98802
52 2A3I C0R 0.007708 0.43585 6.58683
53 5L7G 6QE 0.01074 0.4303 6.58683
54 3GGO NAI 0.04823 0.40645 6.58683
55 3GGO ENO 0.04823 0.40645 6.58683
56 3PQB VGP 0.0327 0.40195 6.58683
57 3O0G 3O0 0.02579 0.40186 6.58683
58 2WG9 OCA 0.004464 0.42478 6.92308
59 4EDF UPG 0.02368 0.43073 7.18563
60 1JGS SAL 0.001814 0.40556 7.24638
61 3S7O LBV 0.0178 0.42544 7.78443
62 3RDE OYP 0.01628 0.41476 7.78443
63 1ZEM NAD 0.03043 0.40569 7.78443
64 4V3I ASP LEU THR ARG PRO 0.002583 0.43174 8.38323
65 4OMJ 2TX 0.01487 0.43133 8.38323
66 3DZD ADP 0.01767 0.40371 8.38323
67 1ZAP A70 0.02713 0.41444 8.98204
68 1MV8 NAD 0.02389 0.41573 9.58084
69 2PA4 UPG 0.02841 0.41089 9.58084
70 3GFZ FMN 0.01988 0.4007 9.58084
71 1N13 AG2 0.004721 0.41923 9.73451
72 3B82 NAD 0.004734 0.44447 10.7784
73 5HGZ ACO 0.02619 0.41163 11.1111
74 3ACC 5GP 0.01491 0.40308 11.6022
75 3PXP MYR 0.02347 0.40347 12.5749
76 1GZF NAD 0.01473 0.41775 14.9701
77 4P6X HCY 0.01291 0.42113 16.1677
78 4LSJ LSJ 0.01607 0.41726 17.3653
79 5T67 SAH 0.03001 0.4192 19.1617
80 5T67 JHZ 0.03532 0.4192 19.1617
81 2Q1H AS4 0.01132 0.42258 19.7605
82 9LDT NAD 0.03861 0.40627 21.5569
83 1ID0 ANP 0.006945 0.42639 23.6842
84 1TW4 CHD 0.01966 0.40024 28
85 5M67 ADE 0.04229 0.41524 29.3413
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