Receptor
PDB id Resolution Class Description Source Keywords
3N3T 2.35 Å EC: 3.-.-.- CRYSTAL STRUCTURE OF PUTATIVE DIGUANYLATE CYCLASE/PHOSPHODIE COMPLEX WITH CYCLIC DI-GMP THIOBACILLUS DENITRIFICANS GGDEF & EAL DOMAINS STRUCTURAL GENOMICS PSI-2 PROTEIN STRINITIATIVE MIDWEST CENTER FOR STRUCTURAL GENOMICS MCSG UFUNCTION
Ref.: STRUCTURAL INSIGHT INTO THE MECHANISM OF C-DI-GMP H BY EAL DOMAIN PHOSPHODIESTERASES. J.MOL.BIOL. V. 402 524 2010
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
C2E A:801;
B:801;
Valid;
Valid;
none;
none;
submit data
690.411 C20 H24 N10 O14 P2 c1nc2...
CL A:804;
Invalid;
none;
submit data
35.453 Cl [Cl-]
MG A:802;
A:803;
B:802;
B:803;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
submit data
24.305 Mg [Mg+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3N3T 2.35 Å EC: 3.-.-.- CRYSTAL STRUCTURE OF PUTATIVE DIGUANYLATE CYCLASE/PHOSPHODIE COMPLEX WITH CYCLIC DI-GMP THIOBACILLUS DENITRIFICANS GGDEF & EAL DOMAINS STRUCTURAL GENOMICS PSI-2 PROTEIN STRINITIATIVE MIDWEST CENTER FOR STRUCTURAL GENOMICS MCSG UFUNCTION
Ref.: STRUCTURAL INSIGHT INTO THE MECHANISM OF C-DI-GMP H BY EAL DOMAIN PHOSPHODIESTERASES. J.MOL.BIOL. V. 402 524 2010
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 253 families.
1 3N3T - 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 209 families.
1 3N3T - 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 173 families.
1 3N3T - 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 : 3N3T; Ligand: C2E; Similar sites found with APoc: 3
This union binding pocket(no: 1) in the query (biounit: 3n3t.bio1) has 25 residues
No: Leader PDB Ligand Sequence Similarity
1 3GFZ C2E 26.3923
2 3HV8 C2E 38.0597
3 4LJ3 C2E 43.8776
Pocket No.: 2; Query (leader) PDB : 3N3T; 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: 3n3t.bio1) has 25 residues
No: Leader PDB Ligand Sequence Similarity
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