Receptor
PDB id Resolution Class Description Source Keywords
3SDV 2.2 Å EC: 4.2.3.38 STRUCTURE OF A THREE-DOMAIN SESQUITERPENE SYNTHASE: A PROSPE TARGET FOR ADVANCED BIOFUELS PRODUCTION ABIES GRANDIS LYASE TERPENE SYNTHASE
Ref.: STRUCTURE OF A THREE-DOMAIN SESQUITERPENE SYNTHASE: PROSPECTIVE TARGET FOR ADVANCED BIOFUELS PRODUCTION STRUCTURE V. 19 1876 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
911 A:822;
Valid;
none;
submit data
206.028 C2 H8 O7 P2 CC(O)...
CL A:818;
Invalid;
none;
submit data
35.453 Cl [Cl-]
MG A:819;
A:820;
A:821;
Part of Protein;
Part of Protein;
Part of Protein;
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
3SDV 2.2 Å EC: 4.2.3.38 STRUCTURE OF A THREE-DOMAIN SESQUITERPENE SYNTHASE: A PROSPE TARGET FOR ADVANCED BIOFUELS PRODUCTION ABIES GRANDIS LYASE TERPENE SYNTHASE
Ref.: STRUCTURE OF A THREE-DOMAIN SESQUITERPENE SYNTHASE: PROSPECTIVE TARGET FOR ADVANCED BIOFUELS PRODUCTION STRUCTURE V. 19 1876 2011
Members (5)
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....
70% Homology Family (5)
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....
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: 911; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 911 1 1
2 GB 0.4 0.68
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3SDV; Ligand: 911; Similar sites found: 43
This union binding pocket(no: 1) in the query (biounit: 3sdv.bio1) has 19 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5IR4 ZPE 0.02707 0.40931 0.872093
2 4L6H HCS 0.009778 0.41746 1.14068
3 2P1C GG3 0.007578 0.42369 2.05128
4 3WCA FPS 0.01472 0.40979 2.19178
5 4I4B 1CV 0.01516 0.41505 2.33645
6 4JZX 476 0.006037 0.40995 2.76243
7 2WR1 NAG 0.0002832 0.48444 2.94695
8 4UCC ZKW 0.002745 0.4472 3.00429
9 3HCN CHD 0.01905 0.42124 3.06407
10 5UC9 MYR 0.007056 0.41757 3.09735
11 2E9L PLM 0.01755 0.41402 3.41151
12 5BYZ 4WE 0.02445 0.40032 3.73563
13 2ZCQ B65 0.01525 0.42278 3.75427
14 4B7P 9UN 0.03587 0.4056 4.34783
15 2Z7I 742 0.02841 0.42366 4.41176
16 4Y2H 49K 0.03374 0.40271 4.54545
17 4DXJ IPE 0.002937 0.4462 4.69613
18 4DXJ 0M9 0.003684 0.43875 4.69613
19 3LDW ZOL 0.005454 0.43319 5.05051
20 2GSU AMP 0.003442 0.42319 5.34351
21 2ALG HP6 0.005927 0.41806 5.43478
22 2ALG DAO 0.005927 0.41806 5.43478
23 3KRO DST 0.001363 0.45482 5.76271
24 3KRO IPE 0.001363 0.45482 5.76271
25 3VRV YSD 0.03184 0.40982 6.64207
26 4ZOM 4Q3 0.02662 0.40601 6.66667
27 3MG9 GHP 3MY 3FG GHP GHP OMY 3FG 0.01534 0.41617 7.14286
28 1T27 PCW 0.03405 0.40427 7.38007
29 4DM8 REA 0.0144 0.40007 7.49064
30 5OCA 9QZ 0.009505 0.42612 7.93651
31 5V4R MGT 0.003415 0.44543 8.02469
32 2Q0D ATP 0.01332 0.41315 9.06516
33 2A1L PCW 0.03165 0.40673 9.25926
34 4OKZ 3E9 0.0002348 0.48527 10.9589
35 1RQJ RIS 0.004056 0.43081 11.0368
36 4W4S B29 0.0006466 0.41262 12
37 4KWD JF2 0.01499 0.40394 13.6943
38 2D5Z L35 0.03366 0.42399 14.1844
39 4OMJ 2TX 0.02531 0.4019 16.9065
40 1DKF BMS 0.01447 0.4016 17.0213
41 2VWA PTY 0.006914 0.40899 17.8218
42 5UV1 0FV 0.0002677 0.46189 47.117
43 1N20 3AG 0.00004454 0.51896 47.9053
44 5IKH 6BW 0.000002348 0.59774 50
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