Receptor
PDB id Resolution Class Description Source Keywords
4pb5 1.9 Å EC: 4.3.1.27 D-THREO-3-HYDROXYASPARTATE DEHYDRATASE H351A MUTANT COMPLEXE ERYTHRO-3-HYDROXYASPARTATE DELFTIA SP. PLP ENZYME DEHYDRATASE METALLOPROTEIN 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
PLP BH2 A:401;
B:401;
 Valid;
Valid;
 none;
none;
 submit data
377.222 n/a P(=O)...
MG A:402;
B:402;
 Invalid;
Invalid;
 none;
none;
 submit data
24.305 Mg [Mg+2...
GOL B:404;
 Invalid;
 none;
 submit data
92.094 C3 H8 O3 C(C(C...
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 BH2; Similar ligands found: 22
No: Ligand ECFP6 Tc MDL keys Tc
1 PLP BH2 1 1
2 PLP 2TL 0.80597 0.966102
3 PLP SER 0.720588 0.916667
4 PLP CYS 0.690141 0.918033
5 SEP PLP 0.671233 0.933333
6 LEU PLP 0.662162 0.873016
7 GLU PLP 0.644737 0.873016
8 TYR PLP 0.625 0.887097
9 PLP 0A0 0.564103 0.846154
10 PLP 2ML 0.5625 0.846154
11 PLP HSA 0.541176 0.791045
12 PLP PMP 0.521739 0.896552
13 ASP PLP 0.506173 0.833333
14 PLP 2KZ 0.5 0.885246
15 CAN PLP 0.488372 0.820895
16 PLP 999 0.447059 0.816667
17 PLP ALO 0.435294 0.786885
18 ACZ PLP 0.431579 0.846154
19 GAB PLP 0.428571 0.870968
20 PMP HSA 0.419355 0.735294
21 SER PLP 0.406977 0.803279
22 PMP 0.405405 0.85
Similar Ligands (3D)
Ligand no: 1; Ligand: PLP BH2; Similar ligands found: 6
No: Ligand Similarity coefficient
1 HCP 0.9066
2 DCS 0.8837
3 ORX 0.8753
4 L7N 0.8716
5 PGU 0.8707
6 PMH 0.8674
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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