Receptor
PDB id Resolution Class Description Source Keywords
1B74 2.3 Å EC: 5.1.1.3 GLUTAMATE RACEMASE FROM AQUIFEX PYROPHILUS AQUIFEX PYROPHILUS RACEMASE ISOMERASE
Ref.: STRUCTURE AND MECHANISM OF GLUTAMATE RACEMASE FROM PYROPHILUS. NAT.STRUCT.BIOL. V. 6 422 1999
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
DGN A:538;
Valid;
none;
Ki = 50 mM
146.144 C5 H10 N2 O3 C(CC(...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1B74 2.3 Å EC: 5.1.1.3 GLUTAMATE RACEMASE FROM AQUIFEX PYROPHILUS AQUIFEX PYROPHILUS RACEMASE ISOMERASE
Ref.: STRUCTURE AND MECHANISM OF GLUTAMATE RACEMASE FROM PYROPHILUS. NAT.STRUCT.BIOL. V. 6 422 1999
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 10 families.
1 1B74 Ki = 50 mM DGN C5 H10 N2 O3 C(CC(=O)N)....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 8 families.
1 1B74 Ki = 50 mM DGN C5 H10 N2 O3 C(CC(=O)N)....
50% Homology Family (15)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 2JFV - FLC C6 H5 O7 C(C(=O)[O-....
2 2JFQ - DGL C5 H9 N O4 C(CC(=O)O)....
3 2DWU - DGL C5 H9 N O4 C(CC(=O)O)....
4 2JFO - DGL C5 H9 N O4 C(CC(=O)O)....
5 2VVT ic50 = 5.8 uM I24 C22 H28 F2 N6 O2 CCCCOc1nc(....
6 2JFP - DGL C5 H9 N O4 C(CC(=O)O)....
7 2OHV Ki = 16 nM NHL C16 H17 N O4 c1ccc2cc(c....
8 1B74 Ki = 50 mM DGN C5 H10 N2 O3 C(CC(=O)N)....
9 1ZUW - DGL C5 H9 N O4 C(CC(=O)O)....
10 2GZM - DGL C5 H9 N O4 C(CC(=O)O)....
11 4B1F - KRH C25 H26 N6 O2 CC(C)CN1c2....
12 2JFY - DGL C5 H9 N O4 C(CC(=O)O)....
13 2JFZ Ki = 5.8 uM 003 C26 H25 N5 O2 CC(C)CN1c2....
14 2W4I ic50 = 0.5 uM VGA C22 H19 N3 O S c1ccc(cc1)....
15 2JFX - DGL C5 H9 N O4 C(CC(=O)O)....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: DGN; Similar ligands found: 35
No: Ligand ECFP6 Tc MDL keys Tc
1 DGN 1 1
2 GLN 1 1
3 DGL 0.62963 0.821429
4 GLU 0.62963 0.821429
5 GGL 0.62963 0.821429
6 ONL 0.586207 0.741935
7 HGA 0.53125 0.75
8 DAB 0.518519 0.65625
9 HSE 0.518519 0.6875
10 MEQ 0.515152 0.870968
11 HCS 0.5 0.645161
12 API 0.5 0.793103
13 NVA 0.5 0.666667
14 ASN 0.481481 0.833333
15 UN1 0.46875 0.793103
16 11C 0.46875 0.793103
17 DBB 0.461538 0.62069
18 ABA 0.461538 0.62069
19 ORN 0.451613 0.677419
20 C2N 0.444444 0.6
21 NPI 0.441176 0.766667
22 NLE 0.4375 0.625
23 26P 0.428571 0.71875
24 DAS 0.428571 0.7
25 ASP 0.428571 0.7
26 3GC 0.425 0.794118
27 DLY 0.424242 0.65625
28 DHH 0.411765 0.709677
29 LYS 0.411765 0.636364
30 BGT 0.405405 0.685714
31 2NP 0.405405 0.611111
32 KSN 0.404762 0.870968
33 3O3 0.4 0.666667
34 ONH 0.4 0.605263
35 AS2 0.4 0.75
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1B74; Ligand: DGN; 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: 1b74.bio1) has 10 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1B74; Ligand: DGN; 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: 1b74.bio1) has 10 residues
No: Leader PDB Ligand Sequence Similarity
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