Receptor
PDB id Resolution Class Description Source Keywords
3SDT 1.89 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
AHD A:822;
Valid;
none;
submit data
245.064 C4 H9 N O7 P2 C(CC(...
CL A:818;
Invalid;
none;
submit data
35.453 Cl [Cl-]
GOL A:823;
Invalid;
none;
submit data
92.094 C3 H8 O3 C(C(C...
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: AHD; Similar ligands found: 5
No: Ligand ECFP6 Tc MDL keys Tc
1 AHD 1 1
2 212 0.566667 0.85
3 252 MG 0.459459 0.613636
4 H23 MG 0.459459 0.613636
5 NRD 0.428571 0.809524
Similar Ligands (3D)
Ligand no: 1; Ligand: AHD; Similar ligands found: 26
No: Ligand Similarity coefficient
1 210 0.9752
2 ZOL 0.9365
3 0M9 0.9241
4 DMO 0.9140
5 028 0.9062
6 RIS 0.8988
7 AOR 0.8851
8 FLC 0.8806
9 CIT 0.8791
10 HCA 0.8781
11 ICT 0.8775
12 SIF 0.8687
13 1U1 0.8654
14 1AL 0.8624
15 NZ2 0.8619
16 TRA 0.8619
17 IPM 0.8608
18 V6F 0.8607
19 EMZ 0.8604
20 7A3 0.8592
21 SF9 0.8575
22 6R8 0.8571
23 NCD 0.8551
24 KBB 0.8526
25 KG1 0.8525
26 TRC 0.8508
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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