Receptor
PDB id Resolution Class Description Source Keywords
3TAH 1.85 Å NON-ENZYME: TRANSPORT CRYSTAL STRUCTURE OF AN S. THERMOPHILUS NFEOB N11A MUTANT BO MGDP STREPTOCOCCUS THERMOPHILUS G-PROTEIN GTPASE IRON TRANSPORT POTASSIUM BINDING GTP BIMETAL TRANSPORT
Ref.: THE STRUCTURE OF AN N11A MUTANT OF THE G-PROTEIN DO FEOB ACTA CRYSTALLOGR.,SECT.F V. 67 1511 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
BGO A:300;
B:300;
Valid;
Valid;
none;
none;
submit data
576.348 C18 H22 N6 O12 P2 CNc1c...
GOL A:400;
B:400;
B:401;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
MG A:401;
Part of Protein;
none;
submit data
24.305 Mg [Mg+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4NON 2.5 Å NON-ENZYME: TRANSPORT CRYSTAL STRUCTURE OF GDP-BOUND A143S MUTANT OF THE S. THERMO FEOB G-DOMAIN STREPTOCOCCUS THERMOPHILUS G PROTEIN IRON TRANSPORT GTPASE TRANSMEMBRANE METAL TRANGTP BINDING
Ref.: STRUCTURAL AND FUNCTIONAL ANALYSIS OF A FEOB A143S MUTANT EXPLAINS THE ACCELERATED GDP RELEASE RATE. FEBS J. V. 281 2254 2014
Members (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 209 families.
1 3B1V - GGM C18 H24 N7 O14 P3 CNc1ccccc1....
2 4NON Kd = 5.71 uM GDP C10 H15 N5 O11 P2 c1nc2c(n1[....
3 3B1W - GDP C10 H15 N5 O11 P2 c1nc2c(n1[....
4 3B1Y - GNH C10 H16 N6 O10 P2 c1nc2c(n1[....
5 3TAH - BGO C18 H22 N6 O12 P2 CNc1ccccc1....
6 3LX5 - AGO C18 H22 N7 O14 P3 CNc1ccccc1....
70% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 175 families.
1 3B1V - GGM C18 H24 N7 O14 P3 CNc1ccccc1....
2 4NON Kd = 5.71 uM GDP C10 H15 N5 O11 P2 c1nc2c(n1[....
3 3B1W - GDP C10 H15 N5 O11 P2 c1nc2c(n1[....
4 3B1Y - GNH C10 H16 N6 O10 P2 c1nc2c(n1[....
5 3TAH - BGO C18 H22 N6 O12 P2 CNc1ccccc1....
6 3LX5 - AGO C18 H22 N7 O14 P3 CNc1ccccc1....
50% Homology Family (11)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 149 families.
1 3B1V - GGM C18 H24 N7 O14 P3 CNc1ccccc1....
2 4NON Kd = 5.71 uM GDP C10 H15 N5 O11 P2 c1nc2c(n1[....
3 3B1W - GDP C10 H15 N5 O11 P2 c1nc2c(n1[....
4 3B1Y - GNH C10 H16 N6 O10 P2 c1nc2c(n1[....
5 3TAH - BGO C18 H22 N6 O12 P2 CNc1ccccc1....
6 3LX5 - AGO C18 H22 N7 O14 P3 CNc1ccccc1....
7 2WIC - GNP C10 H17 N6 O13 P3 c1nc2c(n1[....
8 4R98 - GNH C10 H16 N6 O10 P2 c1nc2c(n1[....
9 3A1S Kd = 14.8 uM GDP C10 H15 N5 O11 P2 c1nc2c(n1[....
10 3A1U - GNP C10 H17 N6 O13 P3 c1nc2c(n1[....
11 3A1T Kd = 14.8 uM GDP C10 H15 N5 O11 P2 c1nc2c(n1[....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: BGO; Similar ligands found: 78
No: Ligand ECFP6 Tc MDL keys Tc
1 BGO 1 1
2 GGM 0.895238 0.975
3 G3D 0.650943 0.935897
4 G4P 0.638889 0.935897
5 AGO 0.6 0.9625
6 GDP 0.588785 0.924051
7 0O2 0.587719 0.935897
8 GTP 0.544643 0.924051
9 GNP 0.535088 0.901235
10 9GM 0.535088 0.901235
11 GNH 0.526786 0.9125
12 GP3 0.522523 0.949367
13 GSP 0.521739 0.879518
14 3GP 0.509259 0.898734
15 DGI 0.504425 0.878049
16 GCP G 0.504132 0.875
17 Y9Z 0.504065 0.860465
18 G 0.5 0.911392
19 G1R 0.5 0.936709
20 GCP 0.5 0.901235
21 5GP 0.5 0.911392
22 GAV 0.5 0.890244
23 GPX 0.495798 0.898734
24 GMV 0.491379 0.901235
25 G2R 0.487603 0.890244
26 G2P 0.483051 0.890244
27 GMP 0.480769 0.8125
28 GKE 0.48 0.9375
29 GDD 0.48 0.9375
30 GDC 0.48 0.9375
31 GDP AF3 0.479339 0.825581
32 GTG 0.47619 0.9625
33 DBG 0.475177 0.925926
34 GDX 0.472868 0.949367
35 GPG 0.471545 0.9375
36 GH3 0.466667 0.924051
37 JB3 0.466165 0.95
38 ALF 5GP 0.466102 0.825581
39 GP2 0.465517 0.890244
40 GDR 0.464567 0.962025
41 GFB 0.464567 0.962025
42 G G 0.464567 0.925
43 NGD 0.462687 0.9375
44 DGT 0.462185 0.878049
45 GPD 0.461538 0.926829
46 YGP 0.460317 0.880952
47 G5P 0.457364 0.949367
48 2GP 0.455357 0.911392
49 GDP ALF 0.455285 0.825581
50 ALF GDP 0.455285 0.825581
51 JB2 0.453846 0.962025
52 CAG 0.453237 0.883721
53 FEG 0.451852 0.904762
54 6CK 0.449612 0.914634
55 G3A 0.449612 0.949367
56 GDP 7MG 0.446154 0.9375
57 GKD 0.442748 0.9375
58 ZGP 0.437956 0.872093
59 MD1 0.430556 0.850575
60 G A A A 0.428571 0.901235
61 CG2 0.42446 0.891566
62 G C 0.421429 0.857143
63 G G G RPC 0.421429 0.878049
64 U2G 0.42029 0.891566
65 A G 0.41844 0.9125
66 G U 0.417266 0.857143
67 U A G G 0.415493 0.9125
68 P1G 0.415254 0.851852
69 DGP 0.413793 0.865854
70 DG 0.413793 0.865854
71 2MD 0.411348 0.850575
72 P2G 0.410256 0.8625
73 APC G U 0.409722 0.888889
74 G U34 0.407143 0.847059
75 G G G C 0.40411 0.891566
76 GPC 0.402778 0.83908
77 MGD 0.402778 0.850575
78 A G C C 0.401361 0.86747
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4NON; Ligand: GDP; Similar sites found with APoc: 34
This union binding pocket(no: 1) in the query (biounit: 4non.bio1) has 28 residues
No: Leader PDB Ligand Sequence Similarity
1 2J0V GDP 2.35849
2 1SKQ GDP 3.84615
3 4J0Q GDP 4.61538
4 3U6B GDP 4.61538
5 5W7Q GDP 4.61538
6 5W76 GDP 4.61538
7 3U6K GDP 4.61538
8 5CK5 GDP 4.61538
9 5W75 GDP 4.61538
10 2BVN GNP 4.61538
11 4D0N GDP 5.40541
12 1I4D GDP 5.72917
13 1YRB GDP 6.53846
14 2HT6 GDP 6.89655
15 4DKX GDP 6.94444
16 5O74 GDP 7.22222
17 3N5C GDP 7.40741
18 3Q72 GNP 7.83133
19 3GJ4 GDP 9.04977
20 3GJ3 GDP 9.04977
21 3GJ7 GDP 9.04977
22 3GJ5 GDP 9.04977
23 5BXQ GDP 9.25926
24 3CH5 GDP 9.25926
25 5TB5 GDP 10.8108
26 2QN6 GDP 12.9032
27 4P3Y GDP 13.1868
28 1KK1 GNP 13.4615
29 6G14 G4P 17.6923
30 3WY9 GDP 18.75
31 4DCT GDP 25.3846
32 1FZQ GDP 28.7293
33 5YT0 GDP 34.6154
34 5FG3 GDP 34.6154
Pocket No.: 2; Query (leader) PDB : 4NON; Ligand: GDP; 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: 4non.bio2) has 16 residues
No: Leader PDB Ligand Sequence Similarity
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