Receptor
PDB id Resolution Class Description Source Keywords
2HGZ 2.5 Å EC: 6.1.1.1 CRYSTAL STRUCTURE OF A P-BENZOYL-L-PHENYLALANYL-TRNA SYNTHET METHANOCALDOCOCCUS JANNASCHII P-BENZOYL-L-PHENYLALANINE UNNATURAL AMINO ACID AMINOACYL-TSYNTHETASE LIGASE
Ref.: STRUCTURAL BASIS FOR THE RECOGNITION OF PARA-BENZOYL-L-PHENYLALANINE BY EVOLVED AMINOACYL-T SYNTHETASES. ANGEW.CHEM.INT.ED.ENGL. V. 46 6073 2007
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
PBF A:308;
Valid;
none;
submit data
269.295 C16 H15 N O3 c1ccc...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5N5U 1.6 Å EC: 6.1.1.1 STRUCTURE OF P-BORONOPHENYLALANYL TRNA SYNTHETASE IN COMPLEX BORONOPHENYLALANINE AND ADENOSINE MONOPHOSPHATE METHANOCALDOCOCCUS JANNASCHII (STRAIN 43067 / DSM 2661 / JAL-1 / JCM 10045 / NBRC 100440) AMINOACYLATION LIGASE NON-NATURAL AMINO ACID SYNTHETIC BI
Ref.: STRUCTURAL BASIS FOR THE SPECIFIC COTRANSLATIONAL INCORPORATION OF P-BORONOPHENYLALANINE INTO BIOSYNT PROTEINS. BIOCHEMISTRY V. 57 2597 2018
Members (16)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 12 families.
1 4NX2 - 2LT C9 H9 Cl2 N O3 c1c(cc(c(c....
2 3QE4 - 4CF C10 H10 N2 O2 c1cc(ccc1C....
3 4NDA - NIY C9 H10 N2 O5 c1cc(c(cc1....
4 3D6V - TFQ C11 H12 F3 N O2 c1cc(ccc1C....
5 2AG6 - 4BF C9 H10 Br N O2 c1cc(ccc1C....
6 3D6U - T11 C11 H12 F3 N3 O2 c1cc(ccc1C....
7 4PBT - 2LQ C18 H24 N2 O3 c1cc(ccc1C....
8 5N5U - AMP C10 H14 N5 O7 P c1nc(c2c(n....
9 2HGZ - PBF C16 H15 N O3 c1ccc(cc1)....
10 4PBR - 2L7 C13 H17 Br N2 O3 CC(C)(C(=O....
11 5L7P - BUU C16 H16 N2 O6 c1ccc(c(c1....
12 2PXH - BP5 C13 H13 N3 O2 c1ccnc(c1)....
13 3N2Y - TEF C10 H11 N5 O2 c1cc(ccc1C....
14 1ZH6 - 4AF C11 H13 N O3 CC(=O)c1cc....
15 4PBS - 2L7 C13 H17 Br N2 O3 CC(C)(C(=O....
16 1ZH0 - NAL C13 H13 N O2 c1ccc2cc(c....
70% Homology Family (17)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 10 families.
1 2CYB - TYR C9 H11 N O3 c1cc(ccc1C....
2 4NX2 - 2LT C9 H9 Cl2 N O3 c1c(cc(c(c....
3 3QE4 - 4CF C10 H10 N2 O2 c1cc(ccc1C....
4 4NDA - NIY C9 H10 N2 O5 c1cc(c(cc1....
5 3D6V - TFQ C11 H12 F3 N O2 c1cc(ccc1C....
6 2AG6 - 4BF C9 H10 Br N O2 c1cc(ccc1C....
7 3D6U - T11 C11 H12 F3 N3 O2 c1cc(ccc1C....
8 4PBT - 2LQ C18 H24 N2 O3 c1cc(ccc1C....
9 5N5U - AMP C10 H14 N5 O7 P c1nc(c2c(n....
10 2HGZ - PBF C16 H15 N O3 c1ccc(cc1)....
11 4PBR - 2L7 C13 H17 Br N2 O3 CC(C)(C(=O....
12 5L7P - BUU C16 H16 N2 O6 c1ccc(c(c1....
13 2PXH - BP5 C13 H13 N3 O2 c1ccnc(c1)....
14 3N2Y - TEF C10 H11 N5 O2 c1cc(ccc1C....
15 1ZH6 - 4AF C11 H13 N O3 CC(=O)c1cc....
16 4PBS - 2L7 C13 H17 Br N2 O3 CC(C)(C(=O....
17 1ZH0 - NAL C13 H13 N O2 c1ccc2cc(c....
50% Homology Family (22)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 2CYB - TYR C9 H11 N O3 c1cc(ccc1C....
2 4NX2 - 2LT C9 H9 Cl2 N O3 c1c(cc(c(c....
3 3QE4 - 4CF C10 H10 N2 O2 c1cc(ccc1C....
4 4NDA - NIY C9 H10 N2 O5 c1cc(c(cc1....
5 3D6V - TFQ C11 H12 F3 N O2 c1cc(ccc1C....
6 2AG6 - 4BF C9 H10 Br N O2 c1cc(ccc1C....
7 3D6U - T11 C11 H12 F3 N3 O2 c1cc(ccc1C....
8 4PBT - 2LQ C18 H24 N2 O3 c1cc(ccc1C....
9 5N5U - AMP C10 H14 N5 O7 P c1nc(c2c(n....
10 2HGZ - PBF C16 H15 N O3 c1ccc(cc1)....
11 4PBR - 2L7 C13 H17 Br N2 O3 CC(C)(C(=O....
12 5L7P - BUU C16 H16 N2 O6 c1ccc(c(c1....
13 2PXH - BP5 C13 H13 N3 O2 c1ccnc(c1)....
14 3N2Y - TEF C10 H11 N5 O2 c1cc(ccc1C....
15 1ZH6 - 4AF C11 H13 N O3 CC(=O)c1cc....
16 4PBS - 2L7 C13 H17 Br N2 O3 CC(C)(C(=O....
17 1ZH0 - NAL C13 H13 N O2 c1ccc2cc(c....
18 2CYC - TYR C9 H11 N O3 c1cc(ccc1C....
19 1Q11 - TYE C9 H13 N O2 c1cc(ccc1C....
20 5THH - TYR C9 H11 N O3 c1cc(ccc1C....
21 3VGJ - YAP C19 H23 N6 O9 P c1cc(ccc1C....
22 2J5B - TYE C9 H13 N O2 c1cc(ccc1C....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: PBF; Similar ligands found: 13
No: Ligand ECFP6 Tc MDL keys Tc
1 PBF 1 1
2 DPN 0.577778 0.814815
3 PHE 0.577778 0.814815
4 4AF 0.5625 0.892857
5 TYR 0.531915 0.8
6 DTY 0.531915 0.8
7 PFF 0.520833 0.6875
8 0A1 0.5 0.727273
9 PHI 0.489796 0.6875
10 4BF 0.489796 0.6875
11 7N8 0.470588 0.621622
12 4CF 0.461538 0.733333
13 TFQ 0.45283 0.666667
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5N5U; Ligand: AMP; 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: 5n5u.bio1) has 38 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 5N5U; Ligand: AMP; 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: 5n5u.bio1) has 38 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 5N5U; Ligand: 7N8; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 5n5u.bio1) has 26 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 5N5U; Ligand: 7N8; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 5n5u.bio1) has 26 residues
No: Leader PDB Ligand Sequence Similarity
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