Receptor
PDB id Resolution Class Description Source Keywords
1HG1 1.8 Å EC: 3.5.1.1 X-RAY STRUCTURE OF THE COMPLEX BETWEEN ERWINIA CHRYSANTHEMI L-ASPARAGINASE AND D-ASPARTATE ERWINIA CHRYSANTHEMI ASPARAGINASE HYDROLASE X-RAY STRUCTURE COMPLEX D- ASPARTATE
Ref.: STUCTURAL BASIS FOR THE ACTIVITY AND SUBSTRATE SPECIFICITY OF ERWINIA CHRYSANTHEMI L-ASPARAGINASE BIOCHEMISTRY V. 40 5655 2001
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
DAS A:350;
B:350;
C:350;
D:350;
Valid;
Valid;
Valid;
Valid;
none;
none;
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
6PAE 1.6 Å EC: 3.5.1.1 DICKEYA CHRYSANTHEMI COMPLEX WITH L-ASP AT PH 5.6 DICKEYA CHRYSANTHEMI INACTIVE MUTANT HYDROLYSIS OF L-ASPARAGINE HYDROLASE
Ref.: GEOMETRIC CONSIDERATIONS SUPPORT THE DOUBLE-DISPLAC CATALYTIC MECHANISM OF L-ASPARAGINASE. PROTEIN SCI. V. 28 1850 2019
Members (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 10 families.
1 1HG0 - SIN C4 H6 O4 C(CC(=O)O)....
2 1HFW - GLU C5 H9 N O4 C(CC(=O)O)....
3 5F52 - ASP C4 H7 N O4 C([C@@H](C....
4 5HW0 - GLU C5 H9 N O4 C(CC(=O)O)....
5 6PAE - ASP C4 H7 N O4 C([C@@H](C....
6 1HG1 - DAS C4 H7 N O4 C([C@H](C(....
70% Homology Family (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 7 families.
1 1HG0 - SIN C4 H6 O4 C(CC(=O)O)....
2 1HFW - GLU C5 H9 N O4 C(CC(=O)O)....
3 5F52 - ASP C4 H7 N O4 C([C@@H](C....
4 5HW0 - GLU C5 H9 N O4 C(CC(=O)O)....
5 6PAE - ASP C4 H7 N O4 C([C@@H](C....
6 1HG1 - DAS C4 H7 N O4 C([C@H](C(....
7 2JK0 - ASP C4 H7 N O4 C([C@@H](C....
50% Homology Family (31)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 1HG0 - SIN C4 H6 O4 C(CC(=O)O)....
2 1HFW - GLU C5 H9 N O4 C(CC(=O)O)....
3 5F52 - ASP C4 H7 N O4 C([C@@H](C....
4 5HW0 - GLU C5 H9 N O4 C(CC(=O)O)....
5 6PAE - ASP C4 H7 N O4 C([C@@H](C....
6 1HG1 - DAS C4 H7 N O4 C([C@H](C(....
7 5K3O - ASP C4 H7 N O4 C([C@@H](C....
8 5K4H - GLU C5 H9 N O4 C(CC(=O)O)....
9 5K45 - GLU C5 H9 N O4 C(CC(=O)O)....
10 5K4G - ASP C4 H7 N O4 C([C@@H](C....
11 2WLT - ASP C4 H7 N O4 C([C@@H](C....
12 2WT4 - ASP C4 H7 N O4 C([C@@H](C....
13 6PA6 - ASN C4 H8 N2 O3 C([C@@H](C....
14 6PAC - ASP C4 H7 N O4 C([C@@H](C....
15 1HO3 - ASP C4 H7 N O4 C([C@@H](C....
16 6PAB - ASP C4 H7 N O4 C([C@@H](C....
17 6PA4 - ASP C4 H7 N O4 C([C@@H](C....
18 6PA8 - ASN C4 H8 N2 O3 C([C@@H](C....
19 6NXB - CIT C6 H8 O7 C(C(=O)O)C....
20 6PAA - ASP C4 H7 N O4 C([C@@H](C....
21 6PA2 - ASP C4 H7 N O4 C([C@@H](C....
22 5MQ5 - ASP C4 H7 N O4 C([C@@H](C....
23 6NX8 - CIT C6 H8 O7 C(C(=O)O)C....
24 6PA5 - ASN C4 H8 N2 O3 C([C@@H](C....
25 6NX7 - CIT C6 H8 O7 C(C(=O)O)C....
26 3ECA - ASP C4 H7 N O4 C([C@@H](C....
27 6PA9 - ASN C4 H8 N2 O3 C([C@@H](C....
28 1NNS - ASP C4 H7 N O4 C([C@@H](C....
29 6PA3 - ASN C4 H8 N2 O3 C([C@@H](C....
30 6NX6 - CIT C6 H8 O7 C(C(=O)O)C....
31 2JK0 - ASP C4 H7 N O4 C([C@@H](C....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: DAS; Similar ligands found: 33
No: Ligand ECFP6 Tc MDL keys Tc
1 DAS 1 1
2 ASP 1 1
3 ASN 0.636364 0.793103
4 SER 0.545455 0.714286
5 DBB 0.545455 0.692308
6 ABA 0.545455 0.692308
7 DSN 0.545455 0.714286
8 2RA 0.545455 0.689655
9 DCY 0.521739 0.703704
10 C2N 0.521739 0.666667
11 CYS 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 API 0.461538 0.75
19 HCS 0.461538 0.655172
20 CSO 0.461538 0.6875
21 AS2 0.461538 0.916667
22 NVA 0.461538 0.62069
23 LEU 0.461538 0.642857
24 CSD 0.444444 0.615385
25 CSS 0.444444 0.633333
26 JYD 0.44 0.615385
27 UN1 0.433333 0.814815
28 11C 0.433333 0.814815
29 DGN 0.428571 0.7
30 GLN 0.428571 0.7
31 NPI 0.40625 0.785714
32 NCD 0.4 0.705882
33 ONL 0.4 0.7
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 6PAE; Ligand: ASP; Similar sites found with APoc: 4
This union binding pocket(no: 1) in the query (biounit: 6pae.bio1) has 12 residues
No: Leader PDB Ligand Sequence Similarity
1 5DNC ASN 30.8869
2 5DNC ASN 30.8869
3 5DNC ASN 30.8869
4 5DNC ASN 30.8869
Pocket No.: 2; Query (leader) PDB : 6PAE; Ligand: ASP; Similar sites found with APoc: 4
This union binding pocket(no: 2) in the query (biounit: 6pae.bio1) has 12 residues
No: Leader PDB Ligand Sequence Similarity
1 5DNC ASN 30.8869
2 5DNC ASN 30.8869
3 5DNC ASN 30.8869
4 5DNC ASN 30.8869
Pocket No.: 3; Query (leader) PDB : 6PAE; Ligand: ASP; Similar sites found with APoc: 4
This union binding pocket(no: 3) in the query (biounit: 6pae.bio1) has 12 residues
No: Leader PDB Ligand Sequence Similarity
1 5DNC ASN 30.8869
2 5DNC ASN 30.8869
3 5DNC ASN 30.8869
4 5DNC ASN 30.8869
Pocket No.: 4; Query (leader) PDB : 6PAE; Ligand: ASP; Similar sites found with APoc: 4
This union binding pocket(no: 4) in the query (biounit: 6pae.bio1) has 12 residues
No: Leader PDB Ligand Sequence Similarity
1 5DNC ASN 30.8869
2 5DNC ASN 30.8869
3 5DNC ASN 30.8869
4 5DNC ASN 30.8869
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