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Receptor
PDB id Resolution Class Description Source Keywords
1NNS 1.95 Å EC: 3.5.1.1 L-ASPARAGINASE OF E. COLI IN C2 SPACE GROUP AND 1.95 A RESOL ESCHERICHIA COLI L-ASPARAGINASE AMIDROHYDROLASE CRYSTALLOGRAPHIC COMPARISONHYDROLASE
Ref.: STRUCTURAL COMPARISON OF ESCHERICHIA COLI L-ASPARAG TWO MONOCLINIC SPACE GROUPS. ACTA CRYSTALLOGR.,SECT.D V. 59 416 2003
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ASP A:427;
B:428;
Valid;
Valid;
none;
none;
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133.103 C4 H7 N O4 C([C@...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5MQ5 1.6 Å EC: 3.5.1.1 A PROTEASE-RESISTANT N24S ESCHERICHIA COLI ASPARAGINASE MUTA OUTSTANDING STABILITY AND ENHANCED ANTI-LEUKAEMIC ACTIVITY ESCHERICHIA COLI L-ASPARAGINASE AMIDOHYDROLASE CHEMOTHERAPEUTIC DRUG HYDRO
Ref.: A PROTEASE-RESISTANT ESCHERICHIA COLI ASPARAGINASE OUTSTANDING STABILITY AND ENHANCED ANTI-LEUKAEMIC A IN VITRO. SCI REP V. 7 14479 2017
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 10 families.
1 1HO3 - ASP C4 H7 N O4 C([C@@H](C....
2 5MQ5 - ASP C4 H7 N O4 C([C@@H](C....
3 3ECA - ASP C4 H7 N O4 C([C@@H](C....
4 1NNS - ASP C4 H7 N O4 C([C@@H](C....
70% Homology Family (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 7 families.
1 5K3O - ASP C4 H7 N O4 C([C@@H](C....
2 5K4H - GLU C5 H9 N O4 C(CC(=O)O)....
3 5K45 - GLU C5 H9 N O4 C(CC(=O)O)....
4 5K4G - ASP C4 H7 N O4 C([C@@H](C....
5 2WLT - ASP C4 H7 N O4 C([C@@H](C....
6 2WT4 - ASP C4 H7 N O4 C([C@@H](C....
7 5MQ5 - ASP C4 H7 N O4 C([C@@H](C....
8 3ECA - ASP C4 H7 N O4 C([C@@H](C....
9 1NNS - ASP C4 H7 N O4 C([C@@H](C....
50% Homology Family (16)
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 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 5MQ5 - ASP C4 H7 N O4 C([C@@H](C....
15 3ECA - ASP C4 H7 N O4 C([C@@H](C....
16 1NNS - ASP C4 H7 N O4 C([C@@H](C....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: ASP; 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 : 5MQ5; Ligand: ASP; Similar sites found with APoc: 50
This union binding pocket(no: 1) in the query (biounit: 5mq5.bio2) has 32 residues
No: Leader PDB Ligand Sequence Similarity
1 4CQK PIO None
2 5AB1 BCD TA5 HP6 MAN 2
3 3WMX THR 2.10843
4 4XOE KGM 2.15054
5 3R51 MMA 2.5
6 3ACT BGC 2.71084
7 2ZE3 AKG 2.90909
8 2YFO GAL 3.01205
9 2YFO GLA 3.01205
10 2P3V SRT 3.125
11 6HKE LMR 3.14465
12 6HKE MLT 3.14465
13 1ZGS XMM 3.31325
14 1Y7P RIP 3.58744
15 1CX9 NHP 3.61446
16 1OFS SUC 3.74332
17 2BQP GLC 3.84615
18 5KJW 53C 3.91566
19 1YFS ALA 3.91566
20 5LKC FUC GLA A2G 3.91566
21 1ZUW DGL 4.04412
22 2NUO BGC 4.09836
23 2HYQ MAN MAN 4.09836
24 2GUC MAN 4.09836
25 2GUD MAN 4.09836
26 2HYR BGC GLC 4.09836
27 2NU5 NAG 4.09836
28 4XFR CIT 4.51807
29 2GND MAN 4.7619
30 2PHT MAN MAN MAN 4.7619
31 2GN3 MMA 4.7619
32 2PHW MAN MAN 4.7619
33 1Q8P MAN MMA 4.7619
34 2GMM MAN MAN 4.7619
35 2GN3 MAN 4.7619
36 1Q8S MAN MMA 4.7619
37 1GPM AMP 4.81928
38 1FNZ A2G 5.06329
39 2VWT PYR 5.24345
40 5OC1 ANN 5.42169
41 4I4S LAT 5.47945
42 1KPG 16A 5.92335
43 4C2G ALA ALA ALA ALA 6.0241
44 5TQZ GLC 6.66667
45 4XO8 KGM 6.96203
46 1LOB MMA 9.61539
47 3VY6 BGC BGC 9.92908
48 2WHX ADP 13.8554
49 1GXS DKA 13.9241
50 5DNC ASN 28.012
Pocket No.: 2; Query (leader) PDB : 5MQ5; Ligand: ASP; 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: 5mq5.bio2) has 32 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 5MQ5; Ligand: ASP; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 5mq5.bio2) has 32 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 5MQ5; Ligand: ASP; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 5mq5.bio2) has 32 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 5MQ5; Ligand: ASP; Similar sites found with APoc: 18
This union binding pocket(no: 5) in the query (biounit: 5mq5.bio1) has 32 residues
No: Leader PDB Ligand Sequence Similarity
1 2OG2 MLI 0.903614
2 1MVQ MMA 2.11864
3 5GVR LMR 2.99145
4 3K3G MMU 3.01205
5 2FMD MAN MAN 3.33333
6 4ZNO SUC 3.91566
7 2GZM DGL 4.11985
8 2PHU MAN MAN 4.7619
9 1Q8V MAN MAN 4.7619
10 1Q8O MAN MMA 4.7619
11 2GNB MAN 4.7619
12 2GNM MAN 4.7619
13 3B8I OXL 4.87805
14 2IRY DGT 5.94059
15 5E5U MLT 6.03015
16 4LHD GLY 9.63855
17 3PUN FUC GAL NDG FUC 10.443
18 2AWN ADP 12.3494
Pocket No.: 6; Query (leader) PDB : 5MQ5; Ligand: ASP; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 6) in the query (biounit: 5mq5.bio1) has 32 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 7; Query (leader) PDB : 5MQ5; Ligand: ASP; Similar sites found with APoc: 2
This union binding pocket(no: 7) in the query (biounit: 5mq5.bio1) has 33 residues
No: Leader PDB Ligand Sequence Similarity
1 2ZL4 ALA ALA ALA ALA 3.57143
2 2VOH CIT 34.6154
Pocket No.: 8; Query (leader) PDB : 5MQ5; Ligand: ASP; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 8) in the query (biounit: 5mq5.bio1) has 33 residues
No: Leader PDB Ligand Sequence Similarity
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