Receptor
PDB id Resolution Class Description Source Keywords
5HRA 1.6 Å EC: 5.1.1.13 CRYSTAL STRUCTURE OF AN ASPARTATE/GLUTAMATE RACEMASE IN COMP D-ASPARTATE ESCHERICHIA COLI O157:H7 STR. SS52 ASPARTATE/GLUTAMATE RACEMASE PLP-INDEPENDENT RACEMASE RACEMECHANISM ISOMERASE
Ref.: CRYSTAL STRUCTURE AND MOLECULAR MECHANISM OF AN ASPARTATE/GLUTAMATE RACEMASE FROM ESCHERICHIA COLI FEBS LETT. V. 590 1262 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
DAS A:301;
B:301;
Valid;
Valid;
none;
none;
submit data
133.103 C4 H7 N O4 C([C@...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5HRA 1.6 Å EC: 5.1.1.13 CRYSTAL STRUCTURE OF AN ASPARTATE/GLUTAMATE RACEMASE IN COMP D-ASPARTATE ESCHERICHIA COLI O157:H7 STR. SS52 ASPARTATE/GLUTAMATE RACEMASE PLP-INDEPENDENT RACEMASE RACEMECHANISM ISOMERASE
Ref.: CRYSTAL STRUCTURE AND MOLECULAR MECHANISM OF AN ASPARTATE/GLUTAMATE RACEMASE FROM ESCHERICHIA COLI FEBS LETT. V. 590 1262 2016
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 5ELM - GLU C5 H9 N O4 C(CC(=O)O)....
2 5HRC - ASP C4 H7 N O4 C([C@@H](C....
3 5HRA - DAS C4 H7 N O4 C([C@H](C(....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 5ELM - GLU C5 H9 N O4 C(CC(=O)O)....
2 5HRC - ASP C4 H7 N O4 C([C@@H](C....
3 5HRA - DAS C4 H7 N O4 C([C@H](C(....
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 5ELM - GLU C5 H9 N O4 C(CC(=O)O)....
2 5HRC - ASP C4 H7 N O4 C([C@@H](C....
3 5HRA - DAS C4 H7 N O4 C([C@H](C(....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: DAS; Similar ligands found: 32
No: Ligand ECFP6 Tc MDL keys Tc
1 DAS 1 1
2 ASP 1 1
3 ASN 0.636364 0.793103
4 DSN 0.545455 0.714286
5 ABA 0.545455 0.692308
6 2RA 0.545455 0.689655
7 SER 0.545455 0.714286
8 DBB 0.545455 0.692308
9 CYS 0.521739 0.703704
10 C2N 0.521739 0.666667
11 DCY 0.521739 0.703704
12 SD4 0.5 0.648649
13 GGL 0.481481 0.846154
14 DGL 0.481481 0.846154
15 GLU 0.481481 0.846154
16 DAB 0.48 0.612903
17 HSE 0.48 0.758621
18 NVA 0.461538 0.62069
19 HCS 0.461538 0.655172
20 CSO 0.461538 0.6875
21 AS2 0.461538 0.916667
22 LEU 0.461538 0.642857
23 API 0.461538 0.75
24 CSD 0.444444 0.615385
25 CSS 0.444444 0.633333
26 11C 0.433333 0.814815
27 UN1 0.433333 0.814815
28 GLN 0.428571 0.7
29 DGN 0.428571 0.7
30 NPI 0.40625 0.785714
31 NCD 0.4 0.705882
32 ONL 0.4 0.7
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5HRA; Ligand: DAS; 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: 5hra.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 5HRA; Ligand: DAS; 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: 5hra.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
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