Receptor
PDB id Resolution Class Description Source Keywords
2YCN 2.04 Å EC: 4.1.99.2 Y71F MUTANT OF TYROSINE PHENOL-LYASE FROM CITROBACTER FREUND COMPLEX WITH QUINONOID INTERMEDIATE FORMED WITH 3-FLUORO-L- CITROBACTER FREUNDII LYASE PYRIDOXAL 5-prime -PHOSPHATE DEPENDENT ENZYME BETA-ELIMINA
Ref.: CRYSTALLOGRAPHIC SNAPSHOTS OF TYROSINE PHENOL-LYASE THAT SUBSTRATE STRAIN PLAYS A ROLE IN C-C BOND CLEA J.AM.CHEM.SOC. V. 133 16468 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
K A:500;
B:500;
Part of Protein;
Part of Protein;
none;
none;
submit data
39.098 K [K+]
P61 A:600;
B:600;
Valid;
Valid;
none;
none;
submit data
428.306 C17 H18 F N2 O8 P CC1=C...
PEG A:1458;
Invalid;
none;
submit data
106.12 C4 H10 O3 C(COC...
PG4 A:1457;
Invalid;
none;
submit data
194.226 C8 H18 O5 C(COC...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2TPL 2.5 Å EC: 4.1.99.2 TYROSINE PHENOL-LYASE FROM CITROBACTER INTERMEDIUS COMPLEX W HYDROXYPHENYL)PROPIONIC ACID, PYRIDOXAL-5'-PHOSPHATE AND CS CITROBACTER FREUNDII LYASE PLP-DEPENDENT ENZYME PYRIDOXAL PHOSPHATE
Ref.: THE CRYSTAL STRUCTURE OF CITROBACTER FREUNDII TYROS PHENOL-LYASE COMPLEXED WITH 3-(4'-HYDROXYPHENYL)PRO ACID, TOGETHER WITH SITE-DIRECTED MUTAGENESIS AND K ANALYSIS, DEMONSTRATES THAT ARGININE 381 IS REQUIRE SUBSTRATE SPECIFICITY. BIOCHEMISTRY
Members (10)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 2TPL Ki = 1.25 mM HPP C9 H10 O3 c1cc(ccc1C....
2 2VLH - PM9 C13 H19 N2 O7 P S CC1=C(/C(=....
3 2VLF - PLI C11 H15 N2 O7 P CC1=C(/C(=....
4 6DZ5 - P61 C17 H18 F N2 O8 P CC1=C(/C(=....
5 2YCP - P61 C17 H18 F N2 O8 P CC1=C(/C(=....
6 2YCN - P61 C17 H18 F N2 O8 P CC1=C(/C(=....
7 6DVX - P70 C17 H19 N2 O7 P Cc1c(c(c(c....
8 6DUR - P71 C17 H19 N2 O7 P CC1=C(/C(=....
9 6DYT - PP3 C11 H17 N2 O7 P Cc1c(c(c(c....
10 2YCT - PLI C11 H15 N2 O7 P CC1=C(/C(=....
70% Homology Family (10)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 2TPL Ki = 1.25 mM HPP C9 H10 O3 c1cc(ccc1C....
2 2VLH - PM9 C13 H19 N2 O7 P S CC1=C(/C(=....
3 2VLF - PLI C11 H15 N2 O7 P CC1=C(/C(=....
4 6DZ5 - P61 C17 H18 F N2 O8 P CC1=C(/C(=....
5 2YCP - P61 C17 H18 F N2 O8 P CC1=C(/C(=....
6 2YCN - P61 C17 H18 F N2 O8 P CC1=C(/C(=....
7 6DVX - P70 C17 H19 N2 O7 P Cc1c(c(c(c....
8 6DUR - P71 C17 H19 N2 O7 P CC1=C(/C(=....
9 6DYT - PP3 C11 H17 N2 O7 P Cc1c(c(c(c....
10 2YCT - PLI C11 H15 N2 O7 P CC1=C(/C(=....
50% Homology Family (11)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 2TPL Ki = 1.25 mM HPP C9 H10 O3 c1cc(ccc1C....
2 2VLH - PM9 C13 H19 N2 O7 P S CC1=C(/C(=....
3 2VLF - PLI C11 H15 N2 O7 P CC1=C(/C(=....
4 6DZ5 - P61 C17 H18 F N2 O8 P CC1=C(/C(=....
5 2YCP - P61 C17 H18 F N2 O8 P CC1=C(/C(=....
6 2YCN - P61 C17 H18 F N2 O8 P CC1=C(/C(=....
7 6DVX - P70 C17 H19 N2 O7 P Cc1c(c(c(c....
8 6DUR - P71 C17 H19 N2 O7 P CC1=C(/C(=....
9 6DYT - PP3 C11 H17 N2 O7 P Cc1c(c(c(c....
10 2YCT - PLI C11 H15 N2 O7 P CC1=C(/C(=....
11 5W19 Ki ~ 5 uM 9TD C19 H20 N3 O8 P Cc1c(c(c(c....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: P61; Similar ligands found: 10
No: Ligand ECFP6 Tc MDL keys Tc
1 P61 1 1
2 P71 0.698795 0.883333
3 PM9 0.604651 0.75
4 PLI 0.6 0.819672
5 EJ1 0.576087 0.73913
6 LJS 0.533333 0.793651
7 EMS 0.515789 0.757576
8 EBR 0.483516 0.866667
9 2B9 0.453608 0.746269
10 P3B 0.425743 0.8125
Similar Ligands (3D)
Ligand no: 1; Ligand: P61; Similar ligands found: 4
No: Ligand Similarity coefficient
1 P70 0.9607
2 TYR PLP 0.9046
3 9TD 0.8985
4 PUS 0.8902
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2TPL; Ligand: HPP; 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: 2tpl.bio1) has 28 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 2TPL; Ligand: HPP; 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: 2tpl.bio1) has 28 residues
No: Leader PDB Ligand Sequence Similarity
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