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@...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5F52 1.63 Å EC: 3.5.1.1 ERWINIA CHRYSANTHEMI L-ASPARAGINASE + ASPARTIC ACID DICKEYA CHRYSANTHEMI L-ASPARAGINASE ERWINIA CHRYSANTHEMUM ASPARTIC ACID HYDROL
Ref.: STRUCTURAL INSIGHT INTO SUBSTRATE SELECTIVITY OF ER CHRYSANTHEMI L-ASPARAGINASE. BIOCHEMISTRY V. 55 1246 2016
Members (5)
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 O=C([O-])C....
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 1HG1 - DAS C4 H7 N O4 C([C@H](C(....
70% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 1HG0 - SIN C4 H6 O4 O=C([O-])C....
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 1HG1 - DAS C4 H7 N O4 C([C@H](C(....
6 2JK0 - ASP C4 H7 N O4 C([C@@H](C....
50% Homology Family (15)
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 O=C([O-])C....
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 1HG1 - DAS C4 H7 N O4 C([C@H](C(....
6 5K3O - ASP C4 H7 N O4 C([C@@H](C....
7 5K4H - GLU C5 H9 N O4 C(CC(=O)O)....
8 5K45 - GLU C5 H9 N O4 C(CC(=O)O)....
9 5K4G - ASP C4 H7 N O4 C([C@@H](C....
10 2WLT - ASP C4 H7 N O4 C([C@@H](C....
11 2WT4 - ASP C4 H7 N O4 C([C@@H](C....
12 2JK0 - ASP C4 H7 N O4 C([C@@H](C....
13 1HO3 - ASP C4 H7 N O4 C([C@@H](C....
14 3ECA - ASP C4 H7 N O4 C([C@@H](C....
15 1NNS - ASP 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 ASP 1 1
2 DAS 1 1
3 ASN 0.636364 0.793103
4 SER 0.545455 0.714286
5 DBB 0.545455 0.692308
6 2RA 0.545455 0.689655
7 ABA 0.545455 0.692308
8 DSN 0.545455 0.714286
9 DCY 0.521739 0.703704
10 CYS 0.521739 0.703704
11 C2N 0.521739 0.666667
12 SD4 0.5 0.648649
13 DGL 0.481481 0.846154
14 GLU 0.481481 0.846154
15 GGL 0.481481 0.846154
16 DAB 0.48 0.612903
17 HSE 0.48 0.758621
18 LEU 0.461538 0.642857
19 AS2 0.461538 0.916667
20 HCS 0.461538 0.655172
21 CSO 0.461538 0.6875
22 NVA 0.461538 0.62069
23 API 0.461538 0.75
24 CSS 0.444444 0.633333
25 CSD 0.444444 0.615385
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 : 5F52; Ligand: ASP; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 5f52.bio1) has 29 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 5F52; Ligand: ASP; Similar sites found: 7
This union binding pocket(no: 2) in the query (biounit: 5f52.bio1) has 33 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2PHT MAN MAN MAN 0.02817 0.416 2.38095
2 2GMM MAN MAN 0.0195 0.41564 2.38095
3 1LOB MMA 0.02516 0.41858 4.41989
4 1OFS SUC 0.02179 0.42045 8.55615
5 2NU5 NAG 0.005236 0.4439 9.83607
6 2GUC MAN 0.006785 0.43184 9.83607
7 5DNC ASN 0.00000001208 0.44555 30.7927
Pocket No.: 3; Query (leader) PDB : 5F52; Ligand: ASP; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 5f52.bio1) has 29 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 5F52; Ligand: ASP; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 5f52.bio1) has 28 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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