Receptor
PDB id Resolution Class Description Source Keywords
2V7M 2 Å NON-ENZYME: OTHER PRNB 7-CL-D-TRYPTOPHAN COMPLEX PSEUDOMONAS FLUORESCENS HEME IDO TDO BIOSYNTHETIC PROTEIN
Ref.: THE SECOND ENZYME IN PYRROLNITRIN BIOSYNTHETIC PATH RELATED TO THE HEME-DEPENDENT DIOXYGENASE SUPERFAMI BIOCHEMISTRY V. 46 12393 2007
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
DTE A:1360;
Valid;
none;
submit data
238.67 C11 H11 Cl N2 O2 c1cc2...
HEM A:404;
Part of Protein;
none;
submit data
616.487 C34 H32 Fe N4 O4 Cc1c2...
PO4 A:1361;
Invalid;
none;
submit data
94.971 O4 P [O-]P...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2X68 2.13 Å NON-ENZYME: OTHER THE TERNARY COMPLEX OF PRNB (THE SECOND ENZYME IN PYRROLNITR BIOSYNTHESIS PATHWAY), 7-CL-L-TRYPTOPHAN AND CYANIDE PSEUDOMONAS FLUORESCENS BIOSYNTHETIC PROTEIN INDOLAMINE/TRYPTOPHAN DIOXYGENASE SUPE
Ref.: THE TERNARY COMPLEX OF PRNB (THE SECOND ENZYME IN PYRROLNITRIN BIOSYNTHESIS PATHWAY), TRYPTOPHAN AND YIELDS NEW MECHANISTIC INSIGHTS INTO THE INDOLAMINE DIOXYGENASE SUPERFAMILY. J.BIOL.CHEM. V. 285 21126 2010
Members (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1256 families.
1 2X67 - TRP C11 H12 N2 O2 c1ccc2c(c1....
2 2V7K - DTR C11 H12 N2 O2 c1ccc2c(c1....
3 2V7M - DTE C11 H11 Cl N2 O2 c1cc2c(c[n....
4 2V7L - CTE C11 H11 Cl N2 O2 c1cc2c(c[n....
5 2X68 Ka = 21000 M^-1 CTE C11 H11 Cl N2 O2 c1cc2c(c[n....
70% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1068 families.
1 2X67 - TRP C11 H12 N2 O2 c1ccc2c(c1....
2 2V7K - DTR C11 H12 N2 O2 c1ccc2c(c1....
3 2V7M - DTE C11 H11 Cl N2 O2 c1cc2c(c[n....
4 2V7L - CTE C11 H11 Cl N2 O2 c1cc2c(c[n....
5 2X68 Ka = 21000 M^-1 CTE C11 H11 Cl N2 O2 c1cc2c(c[n....
50% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 922 families.
1 2X67 - TRP C11 H12 N2 O2 c1ccc2c(c1....
2 2V7K - DTR C11 H12 N2 O2 c1ccc2c(c1....
3 2V7M - DTE C11 H11 Cl N2 O2 c1cc2c(c[n....
4 2V7L - CTE C11 H11 Cl N2 O2 c1cc2c(c[n....
5 2X68 Ka = 21000 M^-1 CTE C11 H11 Cl N2 O2 c1cc2c(c[n....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: DTE; Similar ligands found: 5
No: Ligand ECFP6 Tc MDL keys Tc
1 DTE 1 1
2 CTE 1 1
3 TRP 0.467742 0.888889
4 DTR 0.467742 0.888889
5 FT6 0.402985 0.945946
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2X68; Ligand: CTE; Similar sites found: 16
This union binding pocket(no: 1) in the query (biounit: 2x68.bio1) has 18 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5TCI MLI 0.0114 0.41122 1.81159
2 3K9W 4PS 0.022 0.40008 2.6738
3 3FC4 EDO 0.04027 0.40886 2.77008
4 2NW9 FT6 0.002262 0.40318 2.94118
5 5AWV GHP 3MY 3FG GHP GHP OMY 3FG NAG MAN 0.001974 0.4189 4.15512
6 1M2K APR 0.01248 0.41193 4.41767
7 3W9F I3P 0.01197 0.42263 4.61538
8 2FDW D3G 0.009872 0.41047 5.26316
9 4AT0 FAD 0.03017 0.41179 5.68627
10 5TI9 NFK 0.00005039 0.51458 8.31025
11 1SOW NAD 0.01834 0.40876 9.14634
12 3RNM FAD 0.04032 0.40219 10.3448
13 1T26 NAI 0.04103 0.40098 11.1801
14 3FAL LO2 0.01379 0.41363 15.0376
15 5EK3 5PK 0.0001363 0.50084 18.6104
16 2F5Z FAD 0.03247 0.407 18.75
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