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 (2D)
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 Ligands (3D)
Ligand no: 1; Ligand: 911; Similar ligands found: 66
No: Ligand Similarity coefficient
1 FAC 0.9467
2 GG6 0.9220
3 ACH 0.9163
4 QFH 0.8998
5 WTZ 0.8988
6 LEU 0.8988
7 23B 0.8972
8 FLA 0.8966
9 MDN 0.8961
10 PGA 0.8952
11 PPR 0.8935
12 210 0.8928
13 2PN 0.8918
14 PAF 0.8917
15 PAV 0.8901
16 3SL 0.8900
17 BFM 0.8900
18 POP 0.8890
19 PEP 0.8885
20 PPV 0.8880
21 GLU 0.8877
22 3PG 0.8858
23 ASN 0.8856
24 TAR 0.8855
25 2AS 0.8853
26 LMR 0.8850
27 MLT 0.8850
28 FSG 0.8841
29 ASP 0.8829
30 DMV 0.8828
31 I2M 0.8821
32 9TY 0.8804
33 SPV 0.8803
34 SEP 0.8797
35 PBE 0.8791
36 ICF 0.8784
37 RBL 0.8770
38 DPF 0.8736
39 DAS 0.8735
40 TLA 0.8716
41 G3P 0.8710
42 13P 0.8705
43 SRT 0.8697
44 KPL 0.8696
45 3PO 0.8688
46 COI 0.8679
47 2PG 0.8678
48 VAL 0.8674
49 OAF 0.8670
50 HZP 0.8664
51 98J 0.8637
52 IOM 0.8635
53 THR 0.8629
54 OAA 0.8626
55 IPM 0.8617
56 ODV 0.8615
57 ITN 0.8613
58 TMH 0.8605
59 G3H 0.8589
60 MET 0.8575
61 S0H 0.8570
62 HIO 0.8568
63 8EW 0.8563
64 SKG 0.8556
65 8EZ 0.8551
66 AC5 0.8533
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3SDV; Ligand: 911; 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: 3sdv.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
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