Receptor
PDB id Resolution Class Description Source Keywords
2VLH 1.95 Å EC: 4.1.99.2 QUINONOID INTERMEDIATE OF CITROBACTER FREUNDII TYROSINE PHEN FORMED WITH METHIONINE CITROBACTER FREUNDII PLP-DEPENDENT ENZYME QUINONOID INTERMEDIATE LYASE PYRIDOXPHOSPHATE TYROSINE DEGRADATION
Ref.: INSIGHTS INTO THE CATALYTIC MECHANISM OF TYROSINE PHENOL-LYASE FROM X-RAY STRUCTURES OF QUINONOID INTERMEDIATES. J.BIOL.CHEM. V. 283 29206 2008
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
K A:1458;
B:1458;
 Part of Protein;
Part of Protein;
 none;
none;
 submit data
39.098 K [K+]
P33 A:1460;
 Invalid;
 none;
 submit data
326.383 C14 H30 O8 C(COC...
PGE A:1459;
 Invalid;
 none;
 submit data
150.173 C6 H14 O4 C(COC...
PM9 A:1457;
 Valid;
 none;
 submit data
378.338 C13 H19 N2 O7 P S CC1=C...
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: PM9; Similar ligands found: 10
No: Ligand ECFP6 Tc MDL keys Tc
1 PM9 1 1
2 PLI 0.685714 0.864407
3 EJ1 0.666667 0.80303
4 P71 0.658228 0.836066
5 P61 0.604651 0.75
6 LJS 0.6 0.836066
7 EMS 0.55814 0.796875
8 EBR 0.52439 0.761905
9 P3B 0.472527 0.769231
10 2B9 0.47191 0.705882
Similar Ligands (3D)
Ligand no: 1; Ligand: PM9; Similar ligands found: 54
No: Ligand Similarity coefficient
1 C6P 0.9338
2 5PA 0.9271
3 KOU 0.9205
4 EVM 0.9188
5 PDA 0.9154
6 PLS 0.9147
7 MET PLP 0.9135
8 2BO 0.9127
9 PP3 0.9120
10 P1T 0.9111
11 PLP 2ML 0.9110
12 0JO 0.9110
13 PLP MET 0.9100
14 PGU 0.9073
15 PLP SER 0.9071
16 4LM 0.9060
17 F0G 0.9056
18 PPD 0.9033
19 SER PLP 0.8996
20 LCS 0.8965
21 P70 0.8951
22 PDG 0.8946
23 DCS 0.8939
24 TLP 0.8914
25 AN7 0.8901
26 KET 0.8886
27 HCP 0.8877
28 PY5 0.8847
29 PL6 0.8814
30 3LM 0.8810
31 PY6 0.8798
32 PLG 0.8776
33 PLA 0.8775
34 PUS 0.8762
35 ILP 0.8757
36 CKT 0.8741
37 ASP PLP 0.8733
38 RW2 0.8721
39 3QP 0.8714
40 PLP CYS 0.8712
41 PLP ALO 0.8691
42 2BK 0.8690
43 PMG 0.8683
44 PPE 0.8679
45 RMT 0.8666
46 IK2 0.8641
47 76U 0.8640
48 7XF 0.8626
49 IN5 0.8609
50 PLP GLY 0.8582
51 GLY PLP 0.8578
52 CBA 0.8575
53 PDD 0.8566
54 PLP 0A0 0.8550
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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