Receptor
PDB id Resolution Class Description Source Keywords
3P5R 2.25 Å EC: 4.2.3.17 CRYSTAL STRUCTURE OF TAXADIENE SYNTHASE FROM PACIFIC YEW (TA BREVIFOLIA) IN COMPLEX WITH MG2+ AND 2-FLUOROGERANYLGERANYLD IPHOSPHATE TAXUS BREVIFOLIA CLASS I AND II TERPENE CYCLASE FOLD DITERPENE CYCLASE DDXXNSE/DTE MOTIF 2-FLUORO-GERANYLGERANYL DIPHOSPHATE BIOSYNTPACLITAXEL LYASE
Ref.: TAXADIENE SYNTHASE STRUCTURE AND EVOLUTION OF MODUL ARCHITECTURE IN TERPENE BIOSYNTHESIS. NATURE V. 469 116 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
FGG A:911;
B:911;
Valid;
Valid;
none;
none;
submit data
468.434 C20 H35 F O7 P2 CC(=C...
MG A:901;
A:902;
A:903;
B:901;
B:902;
B:903;
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
3P5P 1.82 Å EC: 4.2.3.17 CRYSTAL STRUCTURE OF TAXADIENE SYNTHASE FROM PACIFIC YEW (TA BREVIFOLIA) IN COMPLEX WITH MG2+ AND 13-AZA-13,14-DIHYDROCOD IPHOSPHATE TAXUS BREVIFOLIA CLASS I AND II TERPENE CYCLASE FOLD DITERPENE CYCLASE DDXXNSE/DTE MOTIF 3-AZACOPALYL DIPHOSPHATE BIOSYNTHESIS OF PALYASE
Ref.: TAXADIENE SYNTHASE STRUCTURE AND EVOLUTION OF MODUL ARCHITECTURE IN TERPENE BIOSYNTHESIS. NATURE V. 469 116 2011
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3P5R - FGG C20 H35 F O7 P2 CC(=CCC/C(....
2 3P5P - A3C C19 H37 N O7 P2 C[C@]12CCC....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3P5R - FGG C20 H35 F O7 P2 CC(=CCC/C(....
2 3P5P - A3C C19 H37 N O7 P2 C[C@]12CCC....
50% Homology Family (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3SDT - AHD C4 H9 N O7 P2 C(CC(O)(P(....
2 3SDU - GST C10 H20 O6 P2 S CC(=CCCC(=....
3 3SAE - FPS C15 H28 O6 P2 S CC(=CCC/C(....
4 3SDR - 210 C3 H11 N O7 P2 C(CN)C(O)(....
5 3SDV - 911 C2 H8 O7 P2 CC(O)(P(=O....
6 3P5R - FGG C20 H35 F O7 P2 CC(=CCC/C(....
7 3P5P - A3C C19 H37 N O7 P2 C[C@]12CCC....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: FGG; Similar ligands found: 24
No: Ligand ECFP6 Tc MDL keys Tc
1 FGG 1 1
2 FPF 0.980769 1
3 2CF 0.980769 1
4 LA6 0.792453 0.97619
5 0FV 0.792453 0.97619
6 FPP 0.590164 0.928571
7 ZTP 0.590164 0.906977
8 VTP 0.590164 0.906977
9 OTP 0.590164 0.906977
10 GRG 0.590164 0.928571
11 FFF 0.537313 1
12 MGM 0.528571 0.722222
13 GPP 0.52459 0.904762
14 0K3 0.508475 0.837209
15 DSL 0.508475 0.837209
16 FJP 0.508475 0.857143
17 3E9 0.5 0.886364
18 FPS 0.469697 0.822222
19 GGS 0.469697 0.822222
20 FDF 0.457143 0.930233
21 PS7 0.439024 0.847826
22 FHP 0.421875 0.711111
23 GST 0.409091 0.8
24 FPQ 0.405405 0.77551
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3P5P; Ligand: A3C; Similar sites found: 30
This union binding pocket(no: 1) in the query (biounit: 3p5p.bio1) has 22 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4RW3 PLM 0.02969 0.41809 2.64901
2 4UBS DIF 0.01979 0.41004 3.05344
3 5AWV GHP 3MY 3FG GHP GHP OMY 3FG NAG MAN 0.01832 0.40699 3.05927
4 4DXJ IPE 0.01322 0.40142 3.59116
5 1RQJ RIS 0.005159 0.41118 3.67893
6 4KWD JF2 0.005137 0.41126 4.14013
7 1MZC FPP 0.03146 0.40143 4.18848
8 1MZC BNE 0.03146 0.40143 4.18848
9 3ZJQ NCA 0.01469 0.42701 4.61538
10 4V3I ASP LEU THR ARG PRO 0.0252 0.40718 4.66926
11 3TL1 JRO 0.01912 0.40826 5.66038
12 3AQT RCO 0.02857 0.40381 5.71429
13 4OKZ 3E9 0.0004462 0.45343 6.0274
14 4MC3 28U 0.01708 0.41079 6.06936
15 2EVL GAL SPH EIC 0.0318 0.40121 6.2201
16 4RHP PEF 0.001897 0.40475 6.38298
17 3R9V DXC 0.02687 0.40312 6.64336
18 2QCX PF1 0.01912 0.41025 6.84411
19 3MTX PGT 0.01615 0.40201 7.28477
20 2ZCQ B65 0.002647 0.44514 7.50853
21 2VWA PTY 0.01721 0.41735 8.91089
22 4W4S B29 0.0001652 0.45277 9
23 3KRO IPE 0.003331 0.42099 9.83051
24 3KRO DST 0.003331 0.42099 9.83051
25 2Z7I 742 0.002212 0.46582 12.6471
26 3V1V GST 0.003682 0.40169 12.7021
27 5V4R MGT 0.02655 0.41201 14.1975
28 5UV1 0FV 0.00004524 0.46045 42.9984
29 5IKH 6BW 0.0000001612 0.62198 46.7273
30 1N20 3AG 0.00002661 0.50582 46.9945
Pocket No.: 2; Query (leader) PDB : 3P5P; Ligand: A3C; 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: 3p5p.bio1) has 21 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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