Receptor
PDB id Resolution Class Description Source Keywords
11AS 2.5 Å EC: 6.3.1.1 ASPARAGINE SYNTHETASE MUTANT C51A, C315A COMPLEXED WITH L- ASPARAGINE ESCHERICHIA COLI K12 LIGASE ASPARAGINE SYNTHETASE NITROGEN FIXATION
Ref.: CRYSTAL STRUCTURE OF ASPARAGINE SYNTHETASE REVEALS A CLOSE EVOLUTIONARY RELATIONSHIP TO CLASS II AMINOACYL-TRNA SYNTHETASE. NAT.STRUCT.BIOL. V. 5 15 1998
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ASN A:331;
B:331;
Valid;
Valid;
none;
none;
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132.118 C4 H8 N2 O3 C([C@...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
12AS 2.2 Å EC: 6.3.1.1 ASPARAGINE SYNTHETASE MUTANT C51A, C315A COMPLEXED WITH L- ASPARAGINE AND AMP ESCHERICHIA COLI K12 LIGASE ASPARAGINE SYNTHETASE NITROGEN FIXATION
Ref.: CRYSTAL STRUCTURE OF ASPARAGINE SYNTHETASE REVEALS A CLOSE EVOLUTIONARY RELATIONSHIP TO CLASS II AMINOACYL-TRNA SYNTHETASE. NAT.STRUCT.BIOL. V. 5 15 1998
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 11AS - ASN C4 H8 N2 O3 C([C@@H](C....
2 12AS - AMP C10 H14 N5 O7 P c1nc(c2c(n....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 11AS - ASN C4 H8 N2 O3 C([C@@H](C....
2 12AS - AMP C10 H14 N5 O7 P c1nc(c2c(n....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 11AS - ASN C4 H8 N2 O3 C([C@@H](C....
2 12AS - AMP C10 H14 N5 O7 P c1nc(c2c(n....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: ASN; Similar ligands found: 23
No: Ligand ECFP6 Tc MDL keys Tc
1 ASN 1 1
2 ASP 0.636364 0.793103
3 DAS 0.636364 0.793103
4 DBB 0.545455 0.6
5 ABA 0.545455 0.6
6 SER 0.545455 0.625
7 DSN 0.545455 0.625
8 2RA 0.545455 0.65625
9 DCY 0.521739 0.612903
10 CYS 0.521739 0.612903
11 SD4 0.5 0.756757
12 DGN 0.481481 0.833333
13 GLN 0.481481 0.833333
14 HSE 0.48 0.666667
15 DAB 0.48 0.636364
16 API 0.461538 0.65625
17 AS2 0.461538 0.785714
18 CSO 0.461538 0.611111
19 DGL 0.428571 0.677419
20 GGL 0.428571 0.677419
21 HGY 0.428571 0.6
22 GLU 0.428571 0.677419
23 ONL 0.4 0.617647
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 12AS; Ligand: AMP; Similar sites found: 58
This union binding pocket(no: 1) in the query (biounit: 12as.bio1) has 29 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3UH0 TSB 0.0001228 0.44852 1.81818
2 4ZTD ALA GLY ALA GLY ALA 0.009259 0.43644 1.97628
3 4CS4 ANP 0.0000000329 0.52275 2.18978
4 4CS4 AXZ 0.0000000508 0.48531 2.18978
5 3QO8 SSA 0.000002306 0.58077 2.42424
6 3HXU A5A 0.00000126 0.55955 2.42424
7 5CGE 51F 0.02455 0.41157 2.52708
8 2CJA ATP 0.0001588 0.49529 2.72727
9 2CJ9 SSA 0.000003316 0.48451 2.72727
10 5VAD 91Y 0.0002061 0.43002 2.72727
11 3ERR AMP 0.0001016 0.41538 2.72727
12 5IKR ID8 0.02039 0.40388 2.72727
13 1G51 AMO 0.0000002206 0.56701 3.33333
14 2J3M ATP 0.00000856 0.52461 3.33333
15 2J3M PRI 0.00001277 0.51227 3.33333
16 3MF2 AMP 0.0001185 0.4767 3.33333
17 1B4N GUA 0.01118 0.42674 3.33333
18 1SES AHX 0.000002123 0.58245 3.93939
19 1B7Y FYA 0.0000007391 0.55189 3.93939
20 1SES AMP 0.000115 0.52667 3.93939
21 1WLE SRP 0.0000007377 0.50474 3.93939
22 4HWS 1B3 0.0002423 0.40957 3.93939
23 5M6N 7H9 0.01242 0.42987 4.23729
24 3CV2 COA 0.01067 0.43658 4.24242
25 2I4O ATP 0.00001425 0.56508 4.54545
26 4H2V AMP 0.00005842 0.49431 4.54545
27 5W3Y ACO 0.03449 0.40313 4.54545
28 1OJ4 ANP 0.01548 0.40264 4.59364
29 2RHQ GAX 0.002823 0.41885 4.84848
30 3IAL PR8 0.00002904 0.50233 5.15152
31 2XGT NSS 0.000000004353 0.6335 5.45455
32 3BJU ATP 0.000002352 0.58782 5.75758
33 3TEG DAH 0.00005064 0.49697 5.75758
34 2ED4 NAD 0.03502 0.40652 6.04027
35 4MTI 2DX 0.01337 0.42771 6.08696
36 3G1Z AMP 0.00000009696 0.67307 6.13497
37 5NFB 8VT 0.04391 0.40075 6.25
38 2ZTG A5A 0.0000003573 0.61055 6.36364
39 3A5Y KAA 0.0000000088 0.60744 6.36364
40 3CM2 X23 0.01795 0.41877 6.92308
41 3E9I XAH 0.00000001587 0.6166 6.9697
42 5M6M 7H8 0.01539 0.41789 7.08661
43 4R29 SAM 0.02845 0.40032 7.14286
44 3QH2 3NM 0.01953 0.41683 7.23982
45 3A5Z KAA 0.00000001691 0.61704 7.32984
46 1V3S ATP 0.006606 0.4095 7.75862
47 3REU ATP 0.000000002568 0.70811 8.16327
48 5C83 4YN 0.01728 0.41529 8.18182
49 1X54 4AD 0.00000002217 0.59295 9.09091
50 3NEM AMO 0.0000000002529 0.68951 10.6061
51 3NEM ATP 0.00000005626 0.68485 10.6061
52 4K55 H6P 0.04508 0.40049 12.9032
53 1E1O LYS 0.0000003737 0.56365 13.3333
54 2VSL MAA LYS PRO PHE 0.01651 0.41632 15.625
55 5H4I 7HQ 0.03516 0.41234 18.8679
56 4H2X G5A 0.00003983 0.51181 21.3592
57 4H2W AMP 0.0001737 0.49349 21.3592
58 4H2W 5GP 0.0005804 0.46442 21.3592
Pocket No.: 2; Query (leader) PDB : 12AS; Ligand: AMP; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 12as.bio1) has 28 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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