Receptor
PDB id Resolution Class Description Source Keywords
4PB4 1.8 Å EC: 4.3.1.27 D-THREO-3-HYDROXYASPARTATE DEHYDRATASE H351A MUTANT COMPLEXE AMINO MALEIC ACID 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 2KZ A:401;
B:401;
 Valid;
Valid;
 none;
none;
 submit data
358.199 n/a P(=O)...
MG B:402;
A:402;
 Invalid;
Invalid;
 none;
none;
 submit data
24.305 Mg [Mg+2...
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 2KZ; Similar ligands found: 63
No: Ligand ECFP6 Tc MDL keys Tc
1 PLP 2KZ 1 1
2 HEY 0.5375 0.875
3 PLP PMP 0.537313 0.87931
4 CAN PLP 0.536585 0.80597
5 PLP SER 0.533333 0.9
6 3LM 0.530864 0.848485
7 GAB PLP 0.52381 0.885246
8 ASP PLP 0.518987 0.847458
9 P1T 0.513158 0.888889
10 PLP CYS 0.512821 0.870968
11 PLP 2TL 0.506329 0.885246
12 SEP PLP 0.5 0.885246
13 PLP BH2 0.5 0.885246
14 PLP 0A0 0.5 0.830769
15 LEU PLP 0.493827 0.857143
16 ACZ PLP 0.488889 0.830769
17 PLP 2ML 0.481928 0.830769
18 GLU PLP 0.481928 0.857143
19 PLG 0.473684 0.84127
20 2BO 0.4625 0.854839
21 TLP 0.4625 0.854839
22 2BK 0.4625 0.854839
23 PPD 0.45679 0.84127
24 PDA 0.455696 0.854839
25 PDD 0.455696 0.854839
26 PP3 0.455696 0.854839
27 TYR PLP 0.454545 0.870968
28 IK2 0.45 0.80303
29 PLS 0.444444 0.84127
30 5PA 0.444444 0.80303
31 C6P 0.439024 0.84127
32 IN5 0.435897 0.822581
33 LPI 0.435294 0.757143
34 PMG 0.435294 0.768116
35 PY5 0.433735 0.791045
36 PLA 0.433735 0.791045
37 RW2 0.426966 0.861538
38 PGU 0.423529 0.815385
39 ILP 0.423529 0.828125
40 PDG 0.423529 0.815385
41 7XF 0.423529 0.815385
42 CBA 0.423529 0.815385
43 GLY PLP 0.419753 0.783333
44 PL2 0.418605 0.714286
45 QLP 0.418605 0.768116
46 33P 0.414634 0.809524
47 76U 0.413793 0.80303
48 PY6 0.413793 0.768116
49 PMP HSA 0.413043 0.746269
50 PLP ALO 0.411765 0.770492
51 PL4 0.411111 0.80303
52 0PR 0.411111 0.828125
53 PMH 0.409639 0.657895
54 ORX 0.409091 0.80303
55 N5F 0.409091 0.80303
56 EA5 0.409091 0.779412
57 PSZ 0.409091 0.779412
58 PLP 999 0.406977 0.770492
59 PE1 0.404494 0.80303
60 PXP 0.402778 0.766667
61 KAM 0.402174 0.80303
62 PLP HSA 0.402174 0.776119
63 SER PLP 0.4 0.786885
Similar Ligands (3D)
Ligand no: 1; Ligand: PLP 2KZ; Similar ligands found: 17
No: Ligand Similarity coefficient
1 KET 0.9367
2 3QP 0.9272
3 HCP 0.9108
4 7TS 0.9088
5 4LM 0.8950
6 CKT 0.8939
7 0JO 0.8856
8 EVM 0.8842
9 PLP AOA 0.8827
10 KOU 0.8801
11 LCS 0.8791
12 L7N 0.8789
13 9YM 0.8787
14 DCS 0.8746
15 PLI 0.8667
16 MPM 0.8658
17 F0G 0.8594
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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