Receptor
PDB id Resolution Class Description Source Keywords
1N20 2.3 Å EC: 5.5.1.8 (+)-BORNYL DIPHOSPHATE SYNTHASE: COMPLEX WITH MG AND 3-AZA- 2,3-DIHYDROGERANYL DIPHOSPHATE SALVIA OFFICINALIS TERPENE SYNTHASE FOLD ISOMERASE
Ref.: BORNYL DIPHOSPHATE SYNTHASE: STRUCTURE AND STRATEGY FOR CARBOCATION MANIPULATION BY A TERPENOID CYCLASE PROC.NATL.ACAD.SCI.USA V. 99 15375 2002
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
3AG A:900;
B:901;
Valid;
Valid;
none;
none;
submit data
314.189 C9 H18 N O7 P2 CC(=C...
MG A:701;
A:702;
A:703;
B:704;
B:705;
B:706;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
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
1N20 2.3 Å EC: 5.5.1.8 (+)-BORNYL DIPHOSPHATE SYNTHASE: COMPLEX WITH MG AND 3-AZA- 2,3-DIHYDROGERANYL DIPHOSPHATE SALVIA OFFICINALIS TERPENE SYNTHASE FOLD ISOMERASE
Ref.: BORNYL DIPHOSPHATE SYNTHASE: STRUCTURE AND STRATEGY FOR CARBOCATION MANIPULATION BY A TERPENOID CYCLASE PROC.NATL.ACAD.SCI.USA V. 99 15375 2002
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1N22 - 7A8 C9 H17 N CC1=CC[C@@....
2 1N20 - 3AG C9 H18 N O7 P2 CC(=CCC[N@....
3 1N23 - 2BN C9 H17 N CC1([C@@H]....
4 1N24 - BP2 C10 H17 O7 P2 CC1([C@@H]....
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1N22 - 7A8 C9 H17 N CC1=CC[C@@....
2 1N20 - 3AG C9 H18 N O7 P2 CC(=CCC[N@....
3 1N23 - 2BN C9 H17 N CC1([C@@H]....
4 1N24 - BP2 C10 H17 O7 P2 CC1([C@@H]....
50% Homology Family (15)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1N22 - 7A8 C9 H17 N CC1=CC[C@@....
2 1N20 - 3AG C9 H18 N O7 P2 CC(=CCC[N@....
3 1N23 - 2BN C9 H17 N CC1([C@@H]....
4 1N24 - BP2 C10 H17 O7 P2 CC1([C@@H]....
5 3M02 - 2CF C15 H27 F O7 P2 CC(=CCC/C(....
6 3LZ9 - FPF C15 H27 F O7 P2 CC(=CCC/C(....
7 4RNQ - A4S C16 H25 N O7 P2 C/C(=CCOP(....
8 5IKH - 6BW C15 H24 C[C@@H]1CC....
9 5IK6 - CRE C15 H24 CC1=CCCC(=....
10 5EAU - FFF C15 H25 F3 O7 P2 CC(=CCC/C(....
11 1HXA - FHP C15 H27 O4 P CC(=CCC/C(....
12 5IK0 - FPP C15 H28 O7 P2 CC(=CCC/C(....
13 3M00 - 2CF C15 H27 F O7 P2 CC(=CCC/C(....
14 5UV1 Ki = 2.4 uM 0FV C10 H19 F O7 P2 CC(=CCC/C(....
15 5UV2 Ki = 39.5 uM LA6 C10 H19 F O7 P2 CC(=CCC/C(....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 3AG; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 3AG 1 1
2 MGM 0.42029 0.846154
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1N20; Ligand: 3AG; Similar sites found: 45
This union binding pocket(no: 1) in the query (biounit: 1n20.bio1) has 24 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4WG0 CHD 0.01879 0.41709 None
2 1UO4 PIH 0.03036 0.40701 None
3 5ERM 210 0.0000373 0.42024 1.65289
4 2AEL SAZ 0.005195 0.41118 1.87166
5 3A16 PXO 0.01951 0.40813 1.87668
6 4K10 NI9 0.02084 0.41517 1.9337
7 3R9V DXC 0.03133 0.40126 2.0979
8 3LDW ZOL 0.009872 0.4012 2.27273
9 2HHP FLC 0.02546 0.41771 2.45283
10 4OKZ 3E9 0.00001193 0.50992 2.46575
11 3HP9 CF1 0.01259 0.42404 2.48963
12 2O1O RIS 0.006621 0.43605 2.71739
13 1VPD TLA 0.004328 0.4523 3.01003
14 5GUE GGS 0.002828 0.40858 3.02115
15 1YHM AHD 0.004334 0.44491 3.03867
16 1MID LAP 0.005975 0.42809 3.2967
17 2VDY HCY 0.007297 0.43591 3.48525
18 5U9J GER 0.0293 0.40186 3.5503
19 2V95 HCY 0.01318 0.42253 3.77358
20 3WCA FPS 0.00609 0.40759 3.83562
21 1YKD CMP 0.007576 0.40741 4.0201
22 3ZH4 FLC 0.01216 0.41853 4.05728
23 3B9Z CO2 0.02886 0.41382 4.12371
24 4MC3 28U 0.005174 0.44094 4.33526
25 3P9T TCL 0.01697 0.40578 4.56621
26 3KB9 BTM 0.005954 0.41579 4.71204
27 1NF8 BOG 0.03973 0.40314 4.83092
28 5DCH 1YO 0.02103 0.41101 5.20833
29 2Q09 DI6 0.01686 0.41001 5.28846
30 5UC9 MYR 0.001834 0.45854 5.75221
31 1AUA BOG 0.009858 0.42646 6.75676
32 5OCA 9QZ 0.002769 0.47072 7.14286
33 4XCP PLM 0.0292 0.40108 7.64706
34 5V4R MGT 0.02092 0.4138 8.02469
35 3KRO DST 0.007078 0.40059 9.49153
36 2ALG HP6 0.003297 0.41282 9.78261
37 2ALG DAO 0.003297 0.40514 9.78261
38 2QJY UQ2 0.006065 0.43737 10.1604
39 4KWD JF2 0.0002343 0.46066 11.7834
40 2IDO TMP 0.008338 0.43367 11.828
41 4W4S B29 0.000003499 0.53181 13.6667
42 4RJD TFP 0.02055 0.41506 25.7576
43 3RV5 DXC 0.003903 0.42145 33.7079
44 3P5P A3C 0.00002661 0.50582 46.9945
45 3SDV 911 0.00004454 0.51896 47.9053
Pocket No.: 2; Query (leader) PDB : 1N20; Ligand: 3AG; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 1n20.bio1) has 24 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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