Receptor
PDB id Resolution Class Description Source Keywords
2J1P 1.8 Å EC: 7.-.-.- GERANYLGERANYL DIPHOSPHATE SYNTHASE FROM SINAPIS ALBA IN COMPLEX WITH GGPP SINAPIS ALBA TRANSFERASE ISOPRENE BIOSYNTHESIS MULTIFUNCTIONAL ENZYME CAROTENOID BIOSYNTHESIS ISOPRENYL TRANSTRANSFERASE ISOPREDIPHOSPHATE SYNTHASE TRANSIT PEPTIDE CHLOROPLAST GERANYLDIPHOSPHATE
Ref.: STRUCTURE AND REACTION GEOMETRY OF GERANYLGERANYL DIPHOSPHATE SYNTHASE FROM SINAPIS ALBA. BIOCHEMISTRY V. 45 15197 2006
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
BME B:1305;
B:1306;
 Invalid;
Invalid;
 none;
none;
 submit data
78.133 C2 H6 O S C(CS)...
GRG A:1308;
 Valid;
 none;
 submit data
450.443 C20 H36 O7 P2 CC(=C...
PGO B:1303;
B:1304;
 Invalid;
Invalid;
 none;
none;
 submit data
76.094 C3 H8 O2 C[C@@...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2J1P 1.8 Å EC: 7.-.-.- GERANYLGERANYL DIPHOSPHATE SYNTHASE FROM SINAPIS ALBA IN COMPLEX WITH GGPP SINAPIS ALBA TRANSFERASE ISOPRENE BIOSYNTHESIS MULTIFUNCTIONAL ENZYME CAROTENOID BIOSYNTHESIS ISOPRENYL TRANSTRANSFERASE ISOPREDIPHOSPHATE SYNTHASE TRANSIT PEPTIDE CHLOROPLAST GERANYLDIPHOSPHATE
Ref.: STRUCTURE AND REACTION GEOMETRY OF GERANYLGERANYL DIPHOSPHATE SYNTHASE FROM SINAPIS ALBA. BIOCHEMISTRY V. 45 15197 2006
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 319 families.
1 2J1P - GRG C20 H36 O7 P2 CC(=CCC/C(....
70% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 2J1P - GRG C20 H36 O7 P2 CC(=CCC/C(....
2 3OAB - IPE C5 H12 O7 P2 CC(=C)CCO[....
3 3KRC - IPE C5 H12 O7 P2 CC(=C)CCO[....
4 3KRF - IPE C5 H12 O7 P2 CC(=C)CCO[....
5 3KRP - GPP C10 H20 O7 P2 CC(=CCC/C(....
6 3KRO - IPE C5 H12 O7 P2 CC(=C)CCO[....
50% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 2J1P - GRG C20 H36 O7 P2 CC(=CCC/C(....
2 3OAB - IPE C5 H12 O7 P2 CC(=C)CCO[....
3 3KRC - IPE C5 H12 O7 P2 CC(=C)CCO[....
4 3KRF - IPE C5 H12 O7 P2 CC(=C)CCO[....
5 3KRP - GPP C10 H20 O7 P2 CC(=CCC/C(....
6 3KRO - IPE C5 H12 O7 P2 CC(=C)CCO[....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: GRG; Similar ligands found: 39
No: Ligand ECFP6 Tc MDL keys Tc
1 VTP 1 0.975
2 GRG 1 1
3 OTP 1 0.975
4 FPP 1 1
5 ZTP 1 0.975
6 GPP 0.911111 0.974359
7 DSL 0.744681 0.9
8 0K3 0.744681 0.9
9 FJP 0.744681 0.923077
10 FDF 0.727273 0.904762
11 FFF 0.714286 0.928571
12 HZZ 0.680851 0.897436
13 FGG 0.590164 0.928571
14 FPF 0.57377 0.928571
15 2CF 0.57377 0.928571
16 ELU 0.571429 0.951219
17 ELR 0.571429 0.951219
18 10E 0.568627 0.702128
19 10D 0.568627 0.785714
20 MGM 0.5625 0.764706
21 DMA 0.5625 0.846154
22 A4S 0.558824 0.698113
23 3E9 0.555556 0.951219
24 FPS 0.551724 0.880952
25 GGS 0.551724 0.880952
26 H6P 0.54902 0.785714
27 FPQ 0.539683 0.826087
28 10G 0.538462 0.767442
29 FII 0.507937 0.666667
30 GST 0.482759 0.857143
31 PS7 0.48 0.906977
32 C0X 0.477612 0.744681
33 FHP 0.473684 0.761905
34 1NH 0.457831 0.770833
35 0FV 0.442623 0.904762
36 LA6 0.442623 0.904762
37 SZH 0.428571 0.655172
38 749 0.428571 0.897436
39 9GB 0.415094 0.825
Similar Ligands (3D)
Ligand no: 1; Ligand: GRG; Similar ligands found: 0
No: Ligand Similarity coefficient
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2J1P; Ligand: GRG; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 2j1p.bio1) has 24 residues
No: Leader PDB Ligand Sequence Similarity
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