Receptor
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
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
EDO A:750;
A:752;
B:751;
Invalid;
Invalid;
Invalid;
none;
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 B:704;
Valid;
none;
Ki = 0.51 uM
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
Ligand no: 1; Ligand: SAZ; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 SAZ 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2AEL; Ligand: SAZ; Similar sites found: 43
This union binding pocket(no: 1) in the query (biounit: 2ael.bio2) has 21 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4A01 2PN 0.01517 0.40724 1.06952
2 4DXJ IPE 0.001957 0.44219 1.65746
3 4DXJ 0M9 0.006586 0.41565 1.65746
4 4RHP PEF 0.001741 0.41546 1.70213
5 1N20 3AG 0.005195 0.41118 1.87166
6 4UBS DIF 0.006676 0.42773 2.13904
7 5UV1 0FV 0.0006041 0.42125 2.13904
8 4QAG F95 0.01517 0.40362 2.25564
9 3KRR DQX 0.03862 0.40499 2.37288
10 3LDW ZOL 0.001378 0.4491 2.6738
11 3LDW IPE 0.001109 0.4474 2.6738
12 1VPD TLA 0.01399 0.41905 2.67559
13 1SR7 MOF 0.01235 0.40581 2.7027
14 2YVF NAD 0.03477 0.40787 2.94118
15 2YVF FAD 0.03494 0.40716 2.94118
16 2P1C GG3 0.009012 0.4095 3.20856
17 4W4S B29 0.001669 0.41008 3.33333
18 3WCA FPS 0.002286 0.43636 3.56164
19 4JZX IPE 0.01154 0.40484 3.59116
20 4JZB IPE 0.01454 0.40008 3.59116
21 1GVE CIT 0.01629 0.41104 3.66972
22 3KB9 BTM 0.0002151 0.47513 3.74332
23 2Z7I 742 0.01362 0.43051 3.82353
24 5GUE GGS 0.00001769 0.51668 3.92749
25 1ZGA HMK 0.008388 0.41138 4.20168
26 4KWD JF2 0.000002348 0.56216 4.77707
27 1RTW MP5 0.0236 0.40182 5
28 1WKM MET 0.024 0.40338 6.44068
29 3KDM TES 0.0246 0.40215 6.66667
30 4UCC ZKW 0.006417 0.43191 6.86695
31 3AQT RCO 0.01053 0.42275 8.57143
32 3KRO DST 0.006183 0.41263 9.49153
33 3CH6 NAP 0.02177 0.41797 9.79021
34 5HX1 UMP 0.02425 0.40335 10.1449
35 3RV5 DXC 0.0006959 0.41137 11.236
36 3WJO IPE 0.012 0.4161 11.276
37 5L2J 70E 0.04823 0.40248 12.2449
38 5L2J 6UL 0.04578 0.40248 12.2449
39 3V78 ET 0.01377 0.40119 13.4615
40 3V1V GST 0.0006522 0.43932 14.3187
41 4OKZ 3E9 0.0000107 0.52857 19.1781
42 2J9C ATP 0.009333 0.40466 21.8487
43 1X8D RNS 0.01385 0.41368 24.0385
Pocket No.: 2; Query (leader) PDB : 2AEL; Ligand: SAZ; Similar sites found: 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 P-value (APoc) PS_Score (APoc) Sequence Similarity
Feedback