Receptor
PDB id Resolution Class Description Source Keywords
2E4G 2.08 Å EC: 7.-.-.- REBH WITH BOUND L-TRP LECHEVALIERIA AEROCOLONIGENES TRYPTOPHAN-7-HALOGENASE FLAVIN-BINDING REBECCAMYCIN BIOSYNTHESIS BIOSYNTHETIC PROTEIN FLAVOPROTEIN
Ref.: CHLORINATION BY A LONG-LIVED INTERMEDIATE IN THE MECHANISM OF FLAVIN-DEPENDENT HALOGENASES BIOCHEMISTRY V. 46 1284 2007
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
TRP A:1001;
B:1000;
Valid;
Valid;
none;
none;
submit data
204.225 C11 H12 N2 O2 c1ccc...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2E4G 2.08 Å EC: 7.-.-.- REBH WITH BOUND L-TRP LECHEVALIERIA AEROCOLONIGENES TRYPTOPHAN-7-HALOGENASE FLAVIN-BINDING REBECCAMYCIN BIOSYNTHESIS BIOSYNTHETIC PROTEIN FLAVOPROTEIN
Ref.: CHLORINATION BY A LONG-LIVED INTERMEDIATE IN THE MECHANISM OF FLAVIN-DEPENDENT HALOGENASES BIOCHEMISTRY V. 46 1284 2007
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 250 families.
1 2E4G - TRP C11 H12 N2 O2 c1ccc2c(c1....
2 2OA1 - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
3 2OAL - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
70% Homology Family (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 217 families.
1 2E4G - TRP C11 H12 N2 O2 c1ccc2c(c1....
2 2OA1 - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
3 2OAL - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
4 2JKC - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
5 2APG - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
6 2AQJ - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
7 2AR8 - CTE C11 H11 Cl N2 O2 c1cc2c(c[n....
50% Homology Family (10)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 177 families.
1 2WEU - TRP C11 H12 N2 O2 c1ccc2c(c1....
2 2WET - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
3 2WES - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
4 2E4G - TRP C11 H12 N2 O2 c1ccc2c(c1....
5 2OA1 - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
6 2OAL - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
7 2JKC - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
8 2APG - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
9 2AQJ - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
10 2AR8 - CTE C11 H11 Cl N2 O2 c1cc2c(c[n....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: TRP; Similar ligands found: 31
No: Ligand ECFP6 Tc MDL keys Tc
1 TRP 1 1
2 DTR 1 1
3 LTN 0.765957 0.777778
4 3IL 0.666667 0.75
5 4Z9 0.666667 0.75
6 TR7 0.666667 0.833333
7 FT6 0.561404 0.888889
8 IAC 0.538462 0.787879
9 TSR 0.529412 0.722222
10 IOP 0.518519 0.764706
11 R59 0.515152 0.72093
12 R38 0.515152 0.72093
13 3IB 0.491228 0.742857
14 ITW 0.491228 0.694444
15 IAD 0.484375 0.738095
16 TRP GLY 0.484375 0.636364
17 TSS 0.471698 0.666667
18 CTE 0.467742 0.888889
19 DTE 0.467742 0.888889
20 IAV 0.461538 0.738095
21 IAG 0.459016 0.738095
22 LYS TRP 0.43662 0.644444
23 78U 0.42623 0.794118
24 TRP LEU PHE VAL GLN ARG ASP SER LYS GLU 0.424658 0.627907
25 0ZN 0.421687 0.673913
26 4OG 0.416667 0.8
27 ASP TRP ASN 0.415584 0.673913
28 GLU ASP ASN ASP TRP ASN 0.415584 0.673913
29 LSW 0.411765 0.680851
30 X95 0.411765 0.680851
31 LYS TRP LYS 0.402597 0.638298
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2E4G; Ligand: TRP; Similar sites found: 14
This union binding pocket(no: 1) in the query (biounit: 2e4g.bio1) has 14 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4ZCW 4NG 0.01304 0.41116 2.72727
2 2Z6J FMN 0.03545 0.40556 3.01205
3 1VYP FMN 0.02693 0.4081 3.02198
4 4MYD 164 0.01775 0.40439 3.1746
5 2ZA5 2FF 0.02991 0.40431 3.26531
6 2PTZ PAH 0.01439 0.409 4.16667
7 4AIA ADK 0.007292 0.41674 4.78723
8 3A4V NAD 0.03771 0.41163 5.99369
9 3A4V PYR 0.03771 0.41163 5.99369
10 1YNH SUO 0.03593 0.4001 6.11354
11 1MJH ATP 0.0274 0.40183 7.40741
12 3ZJQ NCA 0.007383 0.40198 7.69231
13 4JB0 ENO 0.01969 0.40211 10.8108
14 4JB0 FER 0.01795 0.40211 10.8108
Pocket No.: 2; Query (leader) PDB : 2E4G; Ligand: TRP; 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: 2e4g.bio1) has 14 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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