Receptor
PDB id Resolution Class Description Source Keywords
2VLF 1.89 Å EC: 4.1.99.2 QUINONOID INTERMEDIATE OF CITROBACTER FREUNDII TYROSINE PHEN FORMED WITH ALANINE CITROBACTER FREUNDII PLP-DEPENDENT ENZYME LYASE 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 B:1457;
B:1458;
 Part of Protein;
Part of Protein;
 none;
none;
 submit data
39.098 K [K+]
P33 B:1460;
 Invalid;
 none;
 submit data
326.383 C14 H30 O8 C(COC...
PGE A:1458;
 Invalid;
 none;
 submit data
150.173 C6 H14 O4 C(COC...
PLI A:1457;
B:1459;
 Valid;
Valid;
 none;
none;
 submit data
318.22 C11 H15 N2 O7 P 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: PLI; Similar ligands found: 11
No: Ligand ECFP6 Tc MDL keys Tc
1 PLI 1 1
2 PM9 0.685714 0.864407
3 LJS 0.661972 0.925926
4 P71 0.657534 0.925926
5 EJ1 0.644737 0.819672
6 EMS 0.631579 0.877193
7 P61 0.6 0.819672
8 EBR 0.554054 0.839286
9 2B9 0.531646 0.8
10 P3B 0.530864 0.877193
11 7MN 0.416667 0.666667
Similar Ligands (3D)
Ligand no: 1; Ligand: PLI; Similar ligands found: 68
No: Ligand Similarity coefficient
1 F0G 0.9973
2 PP3 0.9924
3 PDA 0.9914
4 P1T 0.9865
5 5PA 0.9837
6 0JO 0.9787
7 PLG 0.9743
8 AN7 0.9742
9 GLY PLP 0.9731
10 PLP GLY 0.9718
11 LCS 0.9715
12 4LM 0.9647
13 KOU 0.9643
14 DCS 0.9586
15 PLS 0.9519
16 L7N 0.9509
17 C6P 0.9499
18 SER PLP 0.9405
19 PDD 0.9385
20 PLP SER 0.9382
21 EPC 0.9376
22 EVM 0.9368
23 OJQ 0.9360
24 PMH 0.9353
25 7TS 0.9318
26 IN5 0.9317
27 PLP AOA 0.9316
28 IK2 0.9316
29 FOO 0.9312
30 PLP ALO 0.9283
31 PLP CYS 0.9222
32 CKT 0.9169
33 TLP 0.9120
34 PY5 0.9052
35 PLP 2TL 0.9036
36 3LM 0.9036
37 MPM 0.9027
38 7XF 0.9019
39 PSZ 0.8924
40 2BO 0.8890
41 MET PLP 0.8874
42 PLP MET 0.8862
43 07U 0.8843
44 PY6 0.8830
45 ILP 0.8800
46 6DF 0.8797
47 7CU 0.8790
48 2BK 0.8788
49 PLP PUT 0.8734
50 PPD 0.8722
51 FEV 0.8720
52 66P 0.8715
53 ASP PLP 0.8696
54 KET 0.8668
55 PLP 2KZ 0.8667
56 HCP 0.8660
57 855 0.8645
58 PLP 2ML 0.8637
59 G16 0.8634
60 8HH 0.8625
61 UI2 0.8625
62 EAR 0.8624
63 LF5 0.8616
64 IRG 0.8610
65 AO6 0.8609
66 DUK 0.8594
67 SER A2G 0.8560
68 9KQ 0.8546
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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