Receptor
PDB id Resolution Class Description Source Keywords
4QYS 1.94 Å EC: 4.2.1.20 TRPB2 ENZYMES SULFOLOBUS SOLFATARICUS P2 ENZYME EVOLUTION FUNCTIONAL ANNOTATION TRYPTOPHAN SYNTHASE
Ref.: TRPB2 ENZYMES ARE O-PHOSPHO-L-SERINE DEPENDENT TRYP SYNTHASES BIOCHEMISTRY V. 53 6078 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
PLR B:501;
Valid;
none;
submit data
233.158 C8 H12 N O5 P Cc1c(...
PLP SEP A:501;
Valid;
none;
submit data
412.184 n/a P(=O)...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4QYS 1.94 Å EC: 4.2.1.20 TRPB2 ENZYMES SULFOLOBUS SOLFATARICUS P2 ENZYME EVOLUTION FUNCTIONAL ANNOTATION TRYPTOPHAN SYNTHASE
Ref.: TRPB2 ENZYMES ARE O-PHOSPHO-L-SERINE DEPENDENT TRYP SYNTHASES BIOCHEMISTRY V. 53 6078 2014
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 7 families.
1 4QYS - PLP SEP n/a n/a
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 4QYS - PLP SEP n/a n/a
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 4QYS - PLP SEP n/a n/a
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: PLR; Similar ligands found: 59
No: Ligand ECFP6 Tc MDL keys Tc
1 PLR 1 1
2 PLP 0.58 0.895833
3 GT1 0.576923 0.846154
4 PZP 0.568627 0.86
5 PXP 0.568627 0.843137
6 PMP 0.557692 0.781818
7 P0P 0.557692 0.895833
8 AN7 0.47541 0.86
9 EPC 0.47541 0.88
10 PLG 0.467742 0.704918
11 FOO 0.467742 0.796296
12 IN5 0.467742 0.803571
13 EXT 0.467742 0.781818
14 2BK 0.454545 0.745763
15 2BO 0.454545 0.745763
16 TLP 0.454545 0.745763
17 4LM 0.453125 0.8
18 0JO 0.453125 0.754386
19 PDA 0.446154 0.775862
20 PP3 0.446154 0.775862
21 F0G 0.446154 0.846154
22 PDD 0.446154 0.775862
23 P1T 0.446154 0.671875
24 MPM 0.446154 0.830189
25 PY5 0.441176 0.6875
26 PLA 0.441176 0.714286
27 33P 0.439394 0.758621
28 IK2 0.439394 0.671875
29 FEV 0.439394 0.785714
30 KOU 0.439394 0.754386
31 EVM 0.432836 0.741379
32 P3D 0.432836 0.716667
33 HCP 0.432836 0.754386
34 5PA 0.432836 0.671875
35 PLS 0.432836 0.704918
36 PMH 0.432836 0.605634
37 ILP 0.428571 0.721311
38 PGU 0.428571 0.68254
39 PDG 0.428571 0.68254
40 7XF 0.428571 0.68254
41 PPD 0.426471 0.704918
42 C6P 0.426471 0.704918
43 MP5 0.425926 0.678571
44 QLP 0.422535 0.641791
45 LPI 0.422535 0.681818
46 PY6 0.416667 0.692308
47 PL6 0.414286 0.767857
48 6DF 0.414286 0.862745
49 PXG 0.413333 0.704918
50 N5F 0.410959 0.671875
51 ORX 0.410959 0.671875
52 Z98 0.408451 0.704918
53 PFM 0.408451 0.754386
54 FEJ 0.408451 0.8
55 CBA 0.408451 0.68254
56 P89 0.407895 0.725806
57 PE1 0.405405 0.671875
58 PMG 0.402778 0.692308
59 PL2 0.402778 0.661538
Ligand no: 2; Ligand: PLP SEP; Similar ligands found: 17
No: Ligand ECFP6 Tc MDL keys Tc
1 SEP PLP 1 1
2 PLP SEP 1 1
3 PLP CYS 0.791045 0.95
4 LEU PLP 0.757143 0.934426
5 GLU PLP 0.736111 0.934426
6 PLP MET 0.716216 0.863636
7 PLP 2TL 0.680556 0.933333
8 PLP BH2 0.671233 0.933333
9 ASP PLP 0.506173 0.864407
10 PLP SUO 0.505495 0.863636
11 PLP 2KZ 0.5 0.885246
12 CAN PLP 0.488372 0.876923
13 ACZ PLP 0.446809 0.904762
14 TZA PLP 0.446809 0.904762
15 GAB PLP 0.444444 0.870968
16 GBC PLP 0.444444 0.870968
17 PMP 0.405405 0.85
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4QYS; Ligand: PLR; 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: 4qys.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4QYS; Ligand: PLP SEP; 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: 4qys.bio1) has 26 residues
No: Leader PDB Ligand Sequence Similarity
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