Receptor
PDB id Resolution Class Description Source Keywords
3WQD 1.5 Å EC: 4.3.1.27 D-THREO-3-HYDROXYASPARTATE DEHYDRATASE FROM DELFTIA SP. HT23 WITH D-ERYTHRO-3-HYDROXYASPARTATE DELFTIA DEHYDRATASE PLP LYASE
Ref.: STRUCTURAL INSIGHTS INTO THE SUBSTRATE STEREOSPECIF D-THREO-3-HYDROXYASPARTATE DEHYDRATASE FROM DELFTIA HT23: A USEFUL ENZYME FOR THE SYNTHESIS OF OPTICALL L-THREO- AND D-ERYTHRO-3-HYDROXYASPARTATE APPL.MICROBIOL.BIOTECHNOL. V. 99 7137 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
MG B:401;
B:406;
B:403;
A:402;
B:404;
 Part of Protein;
Invalid;
Part of Protein;
Part of Protein;
Part of Protein;
 none;
none;
none;
none;
none;
 submit data
24.305 Mg [Mg+2...
PLP 999 A:401;
B:402;
 Valid;
Valid;
 none;
none;
 Ki = 0.114 mM
374.198 n/a P(=O)...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3WQD 1.5 Å EC: 4.3.1.27 D-THREO-3-HYDROXYASPARTATE DEHYDRATASE FROM DELFTIA SP. HT23 WITH D-ERYTHRO-3-HYDROXYASPARTATE DELFTIA DEHYDRATASE PLP LYASE
Ref.: STRUCTURAL INSIGHTS INTO THE SUBSTRATE STEREOSPECIF D-THREO-3-HYDROXYASPARTATE DEHYDRATASE FROM DELFTIA HT23: A USEFUL ENZYME FOR THE SYNTHESIS OF OPTICALL L-THREO- AND D-ERYTHRO-3-HYDROXYASPARTATE APPL.MICROBIOL.BIOTECHNOL. V. 99 7137 2015
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3WQD Ki = 0.114 mM PLP 999 n/a n/a
2 3WQE - PLP 2TL n/a n/a
3 4PB5 - PLP BH2 n/a n/a
4 4PB4 - PLP 2KZ n/a n/a
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3WQD Ki = 0.114 mM PLP 999 n/a n/a
2 3WQE - PLP 2TL n/a n/a
3 4PB5 - PLP BH2 n/a n/a
4 4PB4 - PLP 2KZ n/a n/a
50% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3WQD Ki = 0.114 mM PLP 999 n/a n/a
2 3WQE - PLP 2TL n/a n/a
3 4PB5 - PLP BH2 n/a n/a
4 4PB4 - PLP 2KZ n/a n/a
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: PLP 999; Similar ligands found: 44
No: Ligand ECFP6 Tc MDL keys Tc
1 PLP 999 1 1
2 PLP ALO 0.808824 0.961538
3 SER PLP 0.694444 0.943396
4 PLP PHE 0.621951 0.888889
5 GLY PLP 0.616438 0.90566
6 FEJ 0.56962 0.842105
7 PLP ABU 0.56962 0.857143
8 PLP PVH 0.539326 0.765625
9 PLP MYB 0.534091 0.716418
10 F0G 0.532468 0.854545
11 KOU 0.525641 0.859649
12 PLP PUT 0.525 0.754098
13 EPC 0.52 0.818182
14 P70 0.5 0.824561
15 0JO 0.5 0.79661
16 PL6 0.5 0.810345
17 PLP 142 0.484211 0.793651
18 PL5 0.482759 0.770492
19 6DF 0.481928 0.77193
20 4LM 0.481013 0.810345
21 FEV 0.469136 0.79661
22 5DK 0.466667 0.75
23 EQJ 0.466667 0.75
24 PUS 0.465909 0.757576
25 EVM 0.463415 0.877193
26 PLP BH2 0.447059 0.816667
27 ASP PLP 0.447059 0.807018
28 Q0P 0.442105 0.758065
29 Z98 0.44186 0.774194
30 EXT 0.4375 0.793103
31 HCP 0.428571 0.737705
32 PZP 0.424658 0.767857
33 PLP CYS 0.423529 0.746032
34 MPM 0.421687 0.775862
35 PLP SER 0.421687 0.770492
36 PLP 2TL 0.418605 0.786885
37 PLT 0.418367 0.758065
38 P3D 0.411765 0.703125
39 PLP 0.410959 0.796296
40 P89 0.408602 0.712121
41 AN7 0.407407 0.8
42 PLP 2KZ 0.406977 0.770492
43 FOO 0.402439 0.807018
44 GLU PLP 0.4 0.734375
Similar Ligands (3D)
Ligand no: 1; Ligand: PLP 999; Similar ligands found: 6
No: Ligand Similarity coefficient
1 PLS 0.8819
2 5PA 0.8728
3 DCS 0.8702
4 PLP 2ML 0.8673
5 PP3 0.8607
6 PMH 0.8600
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3WQD; Ligand: PLP 999; 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: 3wqd.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 3WQD; Ligand: PLP 999; 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: 3wqd.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
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