Receptor
PDB id Resolution Class Description Source Keywords
1yyr 2.5 Å EC: 4.2.3.6 Y305F TRICHODIENE SYNTHASE: COMPLEX WITH MG, PYROPHOSPHATE, AND (4R)-7-AZABISABOLENE FUSARIUM SPOROTRICHIOIDES TERPENOID CYCLASE FOLD SITE-DIRECTED MUTANT PYROPHOSPHATE(4R)-7-AZABISABOLENE LYASE
Ref.: MOLECULAR RECOGNITION OF THE SUBSTRATE DIPHOSPHATE GROUP GOVERNS PRODUCT DIVERSITY IN TRICHODIENE SYNTHASE MUTANTS. BIOCHEMISTRY V. 44 6153 2005
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
EDO A:802;
B:801;
 Invalid;
Invalid;
 none;
none;
 submit data
62.068 C2 H6 O2 C(CO)...
MG B:701;
B:702;
B:703;
 Part of Protein;
Part of Protein;
Part of Protein;
 none;
none;
none;
 submit data
24.305 Mg [Mg+2...
POP B:700;
 Invalid;
 none;
 submit data
175.959 H2 O7 P2 O[P@@...
SAZ A:709;
B:704;
 Valid;
Valid;
 none;
none;
 submit data
208.363 C14 H26 N CC1=C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2AEL 2.5 Å EC: 4.2.3.6 R304K TRICHODIENE SYNTHASE: COMPLEX WITH MG, PYROPHOSPHATE, 7-AZABISABOLENE FUSARIUM SPOROTRICHIOIDES TERPENOID CYCLASE FOLD SITE-DIRECTED MUTANT PYROPHOSPHATEAZABISABOLENE LYASE
Ref.: ROLE OF ARGININE-304 IN THE DIPHOSPHATE-TRIGGERED A SITE CLOSURE MECHANISM OF TRICHODIENE SYNTHASE. BIOCHEMISTRY V. 44 12719 2005
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 2AEL Ki = 0.51 uM SAZ C14 H26 N CC1=CC[C@@....
2 1YYR - SAZ C14 H26 N CC1=CC[C@@....
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 2AEL Ki = 0.51 uM SAZ C14 H26 N CC1=CC[C@@....
2 1YYR - SAZ C14 H26 N CC1=CC[C@@....
50% 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 2AEL Ki = 0.51 uM SAZ C14 H26 N CC1=CC[C@@....
2 1YYR - SAZ C14 H26 N CC1=CC[C@@....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: SAZ; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 SAZ 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: SAZ; Similar ligands found: 49
No: Ligand Similarity coefficient
1 27K 0.9455
2 FZ3 0.9168
3 BSA 0.9167
4 0H9 0.9161
5 MFY 0.9159
6 1Q2 0.9108
7 NBB 0.9053
8 NFZ 0.9032
9 HS6 0.9028
10 HL6 0.9018
11 7HV 0.9012
12 IJ4 0.9010
13 JOT 0.8989
14 1HR 0.8974
15 D53 0.8931
16 GG8 0.8928
17 5PV 0.8925
18 6FG 0.8922
19 3SU 0.8920
20 KPV 0.8920
21 0XR 0.8903
22 T03 0.8882
23 HS7 0.8836
24 YTZ 0.8803
25 SNR 0.8794
26 M2C 0.8793
27 HH7 0.8789
28 GNR 0.8783
29 N9M 0.8783
30 HJ1 0.8759
31 08D 0.8724
32 S46 0.8722
33 GGG 0.8715
34 0QR 0.8705
35 SZA 0.8699
36 SFY 0.8683
37 IJ1 0.8677
38 0V7 0.8676
39 AED 0.8651
40 S8P 0.8640
41 FZ0 0.8635
42 36M 0.8627
43 5QT 0.8618
44 JKK 0.8617
45 3IB 0.8600
46 0V8 0.8576
47 ITW 0.8575
48 ZYC 0.8527
49 DHJ 0.8521
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2AEL; Ligand: SAZ; 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: 2ael.bio2) has 21 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 2AEL; Ligand: SAZ; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 2ael.bio3) has 21 residues
No: Leader PDB Ligand Sequence Similarity
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