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Receptor
PDB id Resolution Class Description Source Keywords
3QVL 1.82 Å EC: 7.-.-.- ALLANTOIN RACEMASE FROM KLEBSIELLA PNEUMONIAE KLEBSIELLA PNEUMONIAE SUBSP. PNEUMONIAORGANISM_TAXID: 272620 ISOMERASE
Ref.: CHARACTERIZATION OF THE STRUCTURE AND FUNCTION OF K PNEUMONIAE ALLANTOIN RACEMASE. J.MOL.BIOL. V. 410 447 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
5HY A:1;
B:1;
Valid;
Valid;
none;
none;
submit data
158.112 C5 H6 N2 O4 C([C@...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3QVL 1.82 Å EC: 7.-.-.- ALLANTOIN RACEMASE FROM KLEBSIELLA PNEUMONIAE KLEBSIELLA PNEUMONIAE SUBSP. PNEUMONIAORGANISM_TAXID: 272620 ISOMERASE
Ref.: CHARACTERIZATION OF THE STRUCTURE AND FUNCTION OF K PNEUMONIAE ALLANTOIN RACEMASE. J.MOL.BIOL. V. 410 447 2011
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 293 families.
1 3QVL - 5HY C5 H6 N2 O4 C([C@@H]1C....
2 3QVK - 2AL C4 H4 N4 O3 C1(=O)C(=N....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 250 families.
1 3QVL - 5HY C5 H6 N2 O4 C([C@@H]1C....
2 3QVK - 2AL C4 H4 N4 O3 C1(=O)C(=N....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 204 families.
1 3QVL - 5HY C5 H6 N2 O4 C([C@@H]1C....
2 3QVK - 2AL C4 H4 N4 O3 C1(=O)C(=N....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 5HY; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 5HY 1 1
2 DI6 0.540541 0.93617
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3QVL; Ligand: 5HY; 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: 3qvl.bio2) has 17 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 3QVL; Ligand: 5HY; Similar sites found with APoc: 36
This union binding pocket(no: 2) in the query (biounit: 3qvl.bio2) has 17 residues
No: Leader PDB Ligand Sequence Similarity
1 3HCH RSM 1.36986
2 2J0W ASP 2.04082
3 2Q37 3AL 2.76243
4 2C29 NAP 2.85714
5 2HIM ASN 2.85714
6 1DL5 SAH 2.85714
7 4YGF AZM 2.99145
8 4TWL ASC 3.26531
9 1M5W DXP 3.29218
10 2JFZ DGL 3.67347
11 2JFZ 003 3.67347
12 1GZ6 NAI 3.67347
13 1LNX URI 3.7037
14 1ZVW PRP 3.96825
15 3A9Y CYS 4.08163
16 5XLA SIA 4.08163
17 1ZBQ NAD 4.08163
18 3WMX THR 4.08163
19 2WMC MGP 4.49438
20 5FFF NAP 4.89796
21 3VPH NAD 5.30612
22 3VPH OXM 5.30612
23 2Q4W FAD 5.71429
24 6IS0 SAH 5.71429
25 3ITJ FAD 5.71429
26 1F0X FAD 5.71429
27 5OJ7 AR6 6.93878
28 4FN4 NAD 7.34694
29 1UXG NAD 7.7551
30 1UXG FUM 7.7551
31 4IMG NGF 8.16327
32 4WOP CTP 8.16327
33 3HQP FDP 9.38776
34 2VVT DGL 15.9184
35 2VVT I24 15.9184
36 2AK3 AMP 19.1837
Pocket No.: 3; Query (leader) PDB : 3QVL; Ligand: 5HY; 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: 3qvl.bio2) has 17 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 3QVL; Ligand: 5HY; 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: 3qvl.bio2) has 17 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 3QVL; Ligand: 5HY; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 5) in the query (biounit: 3qvl.bio2) has 17 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 3QVL; Ligand: 5HY; 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: 3qvl.bio2) has 17 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 7; Query (leader) PDB : 3QVL; Ligand: 5HY; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 7) in the query (biounit: 3qvl.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 8; Query (leader) PDB : 3QVL; Ligand: 5HY; Similar sites found with APoc: 31
This union binding pocket(no: 8) in the query (biounit: 3qvl.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
1 1QS8 IVA VAL VAL STA ALA STA None
2 3QT6 2P0 1.20482
3 3EUT DCR 2.44898
4 6ASY ATP 3.26531
5 1KPH SAH 3.26531
6 4B98 PXG 3.26531
7 1C3X 8IG 3.26531
8 2D1S SLU 3.67347
9 4UOX PUT 4.08163
10 4UOX PLP PUT 4.08163
11 1Q5H DUD 4.08163
12 4UOX PLP 4.08163
13 5X20 NAD 5.30612
14 2Y0E UGA 5.30612
15 5HQ8 SAH 5.30612
16 3QFA FAD 5.39499
17 5BRE 4UZ 6.12245
18 4EKQ NPO 6.41711
19 5WS9 AMP 6.53061
20 6EJI UD2 7.34694
21 5C5H 4YB 7.34694
22 5O4J SAH 7.34694
23 3CV3 UDP 7.7551
24 4PNE SAH 8.16327
25 5GM1 SAH 8.97959
26 1RM4 NDP 9.79592
27 5DDW 5B6 11.0204
28 4PVD NDP 11.4286
29 3O7J 2AL 15.3439
30 2C9O ADP 15.5102
31 3RIY NAD 17.1429
Pocket No.: 9; Query (leader) PDB : 3QVL; Ligand: 5HY; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 9) in the query (biounit: 3qvl.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 10; Query (leader) PDB : 3QVL; Ligand: 5HY; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 10) in the query (biounit: 3qvl.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 11; Query (leader) PDB : 3QVL; Ligand: 5HY; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 11) in the query (biounit: 3qvl.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 12; Query (leader) PDB : 3QVL; Ligand: 5HY; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 12) in the query (biounit: 3qvl.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
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