Receptor
PDB id Resolution Class Description Source Keywords
6DVX 2.27 Å EC: 4.1.99.2 CITROBACTER FREUNDII TYROSINE PHENOL-LYASE F448A MUTANT COMP L-PHENYLALANINE CITROBACTER FREUNDII PYRIDOXAL-5-prime -PHOSPHATE AMINOTRANSFERASE FOLD LYASE
Ref.: CRYSTAL STRUCTURES OF WILD-TYPE AND F448A MUTANT CI FREUNDII TYROSINE PHENOL-LYASE COMPLEXED WITH A SUB AND INHIBITORS: IMPLICATIONS FOR THE REACTION MECHA BIOCHEMISTRY V. 57 6166 2018
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
P71 A:502;
 Valid;
 none;
 submit data
394.316 C17 H19 N2 O7 P CC1=C...
K A:504;
A:501;
 Part of Protein;
Part of Protein;
 none;
none;
 submit data
39.098 K [K+]
P33 A:503;
 Invalid;
 none;
 submit data
326.383 C14 H30 O8 C(COC...
P70 B:501;
 Valid;
 none;
 submit data
394.316 C17 H19 N2 O7 P Cc1c(...
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: P71; Similar ligands found: 10
No: Ligand ECFP6 Tc MDL keys Tc
1 P71 1 1
2 P61 0.698795 0.883333
3 PM9 0.658228 0.836066
4 PLI 0.657534 0.925926
5 EJ1 0.604651 0.822581
6 LJS 0.578313 0.892857
7 EMS 0.556818 0.847458
8 EBR 0.505882 0.909091
9 2B9 0.488889 0.833333
10 P3B 0.457447 0.87931
Ligand no: 2; Ligand: P70; Similar ligands found: 43
No: Ligand ECFP6 Tc MDL keys Tc
1 P70 1 1
2 PLP PHE 0.703704 0.890909
3 KOU 0.69863 0.894737
4 PL6 0.662338 0.910714
5 PLT 0.655172 0.913793
6 F0G 0.64 0.925926
7 6DF 0.620253 0.907407
8 PL5 0.614458 0.864407
9 PUS 0.614458 0.761194
10 Q0P 0.613636 0.913793
11 FEJ 0.6125 0.877193
12 EPC 0.608108 0.888889
13 5DK 0.593023 0.809524
14 EQJ 0.593023 0.809524
15 0JO 0.564103 0.894737
16 4LM 0.544304 0.877193
17 Z98 0.535714 0.836066
18 FEV 0.530864 0.862069
19 SER PLP 0.53012 0.842105
20 EVM 0.52439 0.87931
21 PLP 0.5 0.833333
22 PLP 999 0.5 0.824561
23 EXT 0.5 0.859649
24 PLP ALO 0.488372 0.824561
25 MPM 0.481928 0.875
26 FOO 0.481481 0.875
27 PZP 0.472973 0.836364
28 HCP 0.470588 0.830508
29 P3D 0.470588 0.761905
30 AN7 0.469136 0.836364
31 PLP PVH 0.463918 0.769231
32 PFM 0.449438 0.830508
33 P89 0.446809 0.742424
34 3QP 0.44186 0.836364
35 GLY PLP 0.430233 0.807018
36 O1G 0.42268 0.806452
37 KET 0.422222 0.87931
38 0PR 0.421053 0.822581
39 PLP ABU 0.417582 0.79661
40 LUH 0.412371 0.73913
41 LUK 0.412371 0.73913
42 9TD 0.40566 0.80303
43 PLS 0.404494 0.777778
Similar Ligands (3D)
Ligand no: 1; Ligand: P71; Similar ligands found: 11
No: Ligand Similarity coefficient
1 P70 0.9613
2 PUS 0.9139
3 TYR PLP 0.9137
4 PGU 0.9004
5 PL6 0.8824
6 RW2 0.8760
7 PLP MET 0.8711
8 MET PLP 0.8673
9 9TD 0.8651
10 RMT 0.8636
11 PPG 0.8549
Ligand no: 2; Ligand: P70; Similar ligands found: 7
No: Ligand Similarity coefficient
1 P71 0.9613
2 P61 0.9607
3 PM9 0.8951
4 TYR PLP 0.8803
5 PPG 0.8798
6 RW2 0.8673
7 SEP PLP 0.8620
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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