Receptor
PDB id Resolution Class Description Source Keywords
3I4X 2.1 Å EC: 2.5.1.34 CRYSTAL STRUCTURE OF THE DIMETHYLALLYL TRYPTOPHAN SYNTHASE F ASPERGILLUS FUMIGATUS IN COMPLEX WITH TRP AND DMSPP ASPERGILLUS FUMIGATUS PRENYL TRANSFERASE DIMETHYLALLYL TRYPTOPHAN SYNTHASE PT BATRYPTOPHAN COMPLEX DIMETHYLALLYL S-THIOLODIPHOSPHATE COMPLALKALOID METABOLISM TRANSFERASE
Ref.: THE STRUCTURE OF DIMETHYLALLYL TRYPTOPHAN SYNTHASE COMMON ARCHITECTURE OF AROMATIC PRENYLTRANSFERASES AND BACTERIA PROC.NATL.ACAD.SCI.USA V. 106 14309 2009
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
DST A:460;
B:460;
 Valid;
Valid;
 none;
none;
 submit data
262.158 C5 H12 O6 P2 S CC(=C...
GOL A:462;
A:463;
 Invalid;
Invalid;
 none;
none;
 submit data
92.094 C3 H8 O3 C(C(C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3I4X 2.1 Å EC: 2.5.1.34 CRYSTAL STRUCTURE OF THE DIMETHYLALLYL TRYPTOPHAN SYNTHASE F ASPERGILLUS FUMIGATUS IN COMPLEX WITH TRP AND DMSPP ASPERGILLUS FUMIGATUS PRENYL TRANSFERASE DIMETHYLALLYL TRYPTOPHAN SYNTHASE PT BATRYPTOPHAN COMPLEX DIMETHYLALLYL S-THIOLODIPHOSPHATE COMPLALKALOID METABOLISM TRANSFERASE
Ref.: THE STRUCTURE OF DIMETHYLALLYL TRYPTOPHAN SYNTHASE COMMON ARCHITECTURE OF AROMATIC PRENYLTRANSFERASES AND BACTERIA PROC.NATL.ACAD.SCI.USA V. 106 14309 2009
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3I4X - DST C5 H12 O6 P2 S CC(=CCS[P@....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3I4X - DST C5 H12 O6 P2 S CC(=CCS[P@....
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 3O2K - DST C5 H12 O6 P2 S CC(=CCS[P@....
2 3I4X - DST C5 H12 O6 P2 S CC(=CCS[P@....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: DST; Similar ligands found: 6
No: Ligand ECFP6 Tc MDL keys Tc
1 DST 1 1
2 GST 0.613636 0.871795
3 GGS 0.5625 0.85
4 FPS 0.5625 0.85
5 AG8 0.464286 0.693878
6 ISY 0.452381 0.820513
Similar Ligands (3D)
Ligand no: 1; Ligand: DST; Similar ligands found: 49
No: Ligand Similarity coefficient
1 DMA 0.9657
2 2JA 0.9477
3 IPE 0.9412
4 IPR 0.9256
5 0JX 0.9248
6 H6P 0.9227
7 0O3 0.9174
8 0CH 0.9123
9 0K2 0.9123
10 10G 0.9102
11 IS3 0.9099
12 P3S 0.9099
13 DED 0.9079
14 0CM 0.9075
15 0CJ 0.9040
16 EIP 0.9020
17 10D 0.9002
18 10E 0.8984
19 43Q 0.8981
20 3CX 0.8967
21 RGP 0.8966
22 2E6 0.8958
23 58X 0.8940
24 NFZ 0.8936
25 MGB 0.8912
26 ZZU 0.8899
27 2E5 0.8863
28 BHI 0.8849
29 6FR 0.8846
30 PUW 0.8833
31 PMV 0.8801
32 2E4 0.8784
33 M3L 0.8771
34 BOW 0.8770
35 HSA 0.8722
36 M28 0.8678
37 64Z 0.8655
38 HRG 0.8640
39 ARG 0.8636
40 M8O 0.8621
41 AHL 0.8595
42 OKP 0.8581
43 N8C 0.8576
44 5RP 0.8569
45 DAR 0.8561
46 VFM 0.8544
47 PML 0.8535
48 GGG 0.8524
49 4DI 0.8512
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3I4X; Ligand: DST; 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: 3i4x.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 3I4X; Ligand: DST; 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: 3i4x.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
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