Receptor
PDB id Resolution Class Description Source Keywords
3WQE 1.6 Å EC: 4.3.1.27 D-THREO-3-HYDROXYASPARTATE DEHYDRATASE FROM DELFTIA SP. HT23 WITH D-ALLOTHREONINE 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:402;
A:402;
B:404;
Part of Protein;
Part of Protein;
Invalid;
none;
none;
none;
submit data
24.305 Mg [Mg+2...
PLP 2TL A:401;
B:401;
Valid;
Valid;
none;
none;
submit data
348.248 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 2TL; Similar ligands found: 25
No: Ligand ECFP6 Tc MDL keys Tc
1 PLP 2TL 1 1
2 PLP BH2 0.80597 0.966102
3 PLP SER 0.757576 0.949153
4 PLP CYS 0.7 0.918033
5 LEU PLP 0.694444 0.903226
6 SEP PLP 0.680556 0.933333
7 GLU PLP 0.653333 0.873016
8 TYR PLP 0.632911 0.887097
9 PLP 2ML 0.589744 0.875
10 PLP 0A0 0.571429 0.875
11 PLP HSA 0.547619 0.791045
12 PLP PMP 0.529412 0.896552
13 ASP PLP 0.5125 0.833333
14 PLP 2KZ 0.506329 0.885246
15 CAN PLP 0.494118 0.820895
16 PLP ALO 0.457831 0.816667
17 GAB PLP 0.449438 0.870968
18 ACZ PLP 0.43617 0.846154
19 2BK 0.421687 0.933333
20 TLP 0.421687 0.933333
21 2BO 0.421687 0.933333
22 PLP 999 0.418605 0.786885
23 SER PLP 0.411765 0.803279
24 PMP 0.410959 0.85
25 PMP HSA 0.408602 0.735294
Similar Ligands (3D)
Ligand no: 1; Ligand: PLP 2TL; Similar ligands found: 38
No: Ligand Similarity coefficient
1 KOU 0.9448
2 4LM 0.9422
3 CKT 0.9404
4 PLS 0.9388
5 5PA 0.9326
6 P1T 0.9249
7 PP3 0.9235
8 7TS 0.9210
9 EPC 0.9177
10 FEJ 0.9154
11 DCS 0.9090
12 0JO 0.9082
13 FEV 0.9057
14 CBA 0.9052
15 7XF 0.9038
16 PDD 0.9036
17 PDA 0.9036
18 PLI 0.9036
19 EVM 0.9015
20 HCP 0.9006
21 PLG 0.9003
22 LCS 0.8978
23 L7N 0.8956
24 FOO 0.8949
25 C6P 0.8944
26 PMH 0.8932
27 MPM 0.8903
28 F0G 0.8893
29 ORX 0.8884
30 PPD 0.8835
31 KET 0.8826
32 3QP 0.8823
33 PY5 0.8821
34 ILP 0.8792
35 PLA 0.8748
36 IN5 0.8686
37 Q17 0.8539
38 PLP GLY 0.8530
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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