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 250 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 217 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 181 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
Ligand no: 1; Ligand: GRG; Similar ligands found: 34
No: Ligand ECFP6 Tc MDL keys Tc
1 OTP 1 0.975
2 ZTP 1 0.975
3 GRG 1 1
4 FPP 1 1
5 VTP 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 FGG 0.590164 0.928571
13 FPF 0.57377 0.928571
14 2CF 0.57377 0.928571
15 10E 0.568627 0.702128
16 10D 0.568627 0.785714
17 MGM 0.5625 0.764706
18 DMA 0.5625 0.846154
19 A4S 0.558824 0.698113
20 3E9 0.555556 0.951219
21 FPS 0.551724 0.880952
22 GGS 0.551724 0.880952
23 H6P 0.54902 0.785714
24 FPQ 0.539683 0.826087
25 10G 0.538462 0.767442
26 FII 0.507937 0.666667
27 GST 0.482759 0.857143
28 PS7 0.48 0.906977
29 FHP 0.473684 0.761905
30 1NH 0.457831 0.770833
31 0FV 0.442623 0.904762
32 LA6 0.442623 0.904762
33 749 0.428571 0.897436
34 SZH 0.428571 0.655172
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2J1P; Ligand: GRG; Similar sites found: 37
This union binding pocket(no: 1) in the query (biounit: 2j1p.bio1) has 24 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3KO0 TFP 0.0289 0.41285 None
2 4JLZ UTP 0.01484 0.42261 1.36519
3 1NF8 BOG 0.02588 0.41413 1.44928
4 1HSR BHO 0.01612 0.40856 2.73038
5 3B6C SDN 0.0009205 0.47962 2.99145
6 3KYQ DPV 0.02594 0.40462 3.01508
7 1J78 OLA 0.001503 0.43384 3.41297
8 2BYC FMN 0.01825 0.40044 3.64964
9 2Q8H TF4 0.004016 0.43957 3.75427
10 2XN5 FUN 0.006752 0.42549 3.75427
11 1TV5 N8E 0.0213 0.41789 4.09556
12 4OAS 2SW 0.0109 0.40738 4.16667
13 5V4R MGT 0.03006 0.41394 4.32099
14 3LL5 IP8 0.02616 0.40523 4.41767
15 5OCA 9QZ 0.005517 0.46374 4.7619
16 1JGS SAL 0.004125 0.40077 5.07246
17 3UPY FOM 0.01717 0.40497 5.11945
18 2WDA L42 0.03292 0.40399 7.50853
19 3SP6 IL2 0.002196 0.40166 8.77193
20 3RV5 DXC 0.0002471 0.441 8.98876
21 2V5E SCR 0.04543 0.40061 10.5
22 3W54 RNB 0.009759 0.40964 11.2628
23 1M2Z BOG 0.00935 0.43355 13.2296
24 2VWA PTY 0.01781 0.41762 14.8515
25 1XVB 3BR 0.002342 0.44804 15.6997
26 1T0S BML 0.01582 0.42304 16.2791
27 3TL1 JRO 0.009391 0.42755 20.1258
28 1UO5 PIH 0.001416 0.43464 20.5882
29 4DXJ IPE 0.00001132 0.52702 23.2082
30 4DXJ 0M9 0.000009294 0.52702 23.2082
31 2P1C GG3 0.00005532 0.49418 23.8908
32 4JZX 476 0.001516 0.4003 30.3754
33 1UBY DMA 0.00006036 0.45692 30.7167
34 2CB8 MYA 0.02757 0.40588 31.0345
35 3WJO IPE 0.000005148 0.60055 37.5427
36 2Z7I 742 0.00002059 0.5538 38.2253
37 1RQJ RIS 0.0000474 0.4895 49.4881
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