Receptor
PDB id Resolution Class Description Source Keywords
3SDR 1.86 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
210 A:822;
 Valid;
 none;
 submit data
235.069 C3 H11 N O7 P2 C(CN)...
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: 210; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 210 1 1
2 212 0.615385 0.925
3 NRD 0.551724 0.880952
4 028 0.40625 0.617021
Similar Ligands (3D)
Ligand no: 1; Ligand: 210; Similar ligands found: 50
No: Ligand Similarity coefficient
1 AHD 0.9752
2 BFM 0.9061
3 0M9 0.8937
4 CIT 0.8935
5 911 0.8928
6 SIF 0.8921
7 7A2 0.8921
8 2PG 0.8907
9 DMO 0.8890
10 PPK 0.8879
11 3PO 0.8877
12 KBB 0.8872
13 FLC 0.8839
14 NTC 0.8827
15 OEM 0.8769
16 FBV 0.8755
17 NFQ 0.8753
18 FB1 0.8744
19 7A3 0.8739
20 EYK 0.8734
21 787 0.8717
22 1U1 0.8713
23 XSP 0.8699
24 NCD 0.8692
25 CDV 0.8689
26 X6X 0.8689
27 GLA 0.8687
28 K2P 0.8682
29 K5W 0.8677
30 ICT 0.8673
31 N8P 0.8669
32 ATH 0.8662
33 ENL 0.8658
34 SVD 0.8650
35 SF9 0.8648
36 GXL 0.8647
37 TRA 0.8640
38 V6F 0.8619
39 AH8 0.8613
40 ECG 0.8611
41 NTM 0.8611
42 PSV 0.8599
43 MFU 0.8598
44 XCZ 0.8584
45 GLC 0.8572
46 GAL 0.8565
47 BGC 0.8560
48 ZOL 0.8552
49 X09 0.8545
50 G3F 0.8542
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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