Receptor
PDB id Resolution Class Description Source Keywords
4GYS 2.2 Å EC: 3.5.1.54 GRANULIBACTER BETHESDENSIS ALLOPHANATE HYDROLASE CO-CRYSTALL MALONATE GRANULIBACTER BETHESDENSIS AMIDASE SIGNATURE FAMILY ENZYME HYDROLASE
Ref.: THE STRUCTURE OF ALLOPHANATE HYDROLASE FROM GRANULI BETHESDENSIS PROVIDES INSIGHTS INTO SUBSTRATE SPECI THE AMIDASE SIGNATURE FAMILY. BIOCHEMISTRY V. 52 690 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
MLI B:1000;
B:1001;
A:1001;
A:1000;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
submit data
102.046 C3 H2 O4 C(C(=...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4GYS 2.2 Å EC: 3.5.1.54 GRANULIBACTER BETHESDENSIS ALLOPHANATE HYDROLASE CO-CRYSTALL MALONATE GRANULIBACTER BETHESDENSIS AMIDASE SIGNATURE FAMILY ENZYME HYDROLASE
Ref.: THE STRUCTURE OF ALLOPHANATE HYDROLASE FROM GRANULI BETHESDENSIS PROVIDES INSIGHTS INTO SUBSTRATE SPECI THE AMIDASE SIGNATURE FAMILY. BIOCHEMISTRY V. 52 690 2013
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 4GYS - MLI C3 H2 O4 C(C(=O)[O-....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 4GYS - MLI C3 H2 O4 C(C(=O)[O-....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 4GYS - MLI C3 H2 O4 C(C(=O)[O-....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: MLI; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 MLI 1 1
2 OAA 0.5 0.666667
3 SIN 0.5 0.785714
4 OXL 0.416667 0.642857
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4GYS; Ligand: MLI; 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: 4gys.bio1) has 6 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4GYS; Ligand: MLI; Similar sites found: 25
This union binding pocket(no: 2) in the query (biounit: 4gys.bio1) has 14 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5NE2 DGL 0.006454 0.40367 1.43885
2 4XV1 904 0.01534 0.42864 2.25443
3 4CQE CQE 0.03212 0.41546 2.25443
4 3P3G 3P3 0.02101 0.41646 2.66667
5 3P3G UKW 0.02101 0.41646 2.66667
6 1WDI CIT 0.003725 0.42816 3.76812
7 2XYA 7L4 0.0005806 0.47213 3.84615
8 1UYY BGC BGC 0.009429 0.40625 4.58015
9 5BUK FAD 0.03582 0.41991 4.66667
10 4K91 SIN 0.0007959 0.42695 4.91329
11 5O4J 9KH 0.02079 0.42374 5.10949
12 5O4J SAH 0.02079 0.42374 5.10949
13 5O4J PJL 0.02306 0.42021 5.10949
14 5J6Y GLC 0.004749 0.41457 5.85106
15 5J6Y BGC 0.004749 0.41457 5.85106
16 5EOO CIT 0.01287 0.4016 6.03774
17 2B6N ALA PRO THR 0.01753 0.41781 6.83453
18 3HUN ZZ7 0.004786 0.41184 7.94702
19 5U61 7WG 0.02713 0.41848 11.7647
20 2WGV CIT 0.01411 0.40072 14.1129
21 4YJI TYL 0.000005857 0.57929 35.9596
22 3A2Q ACA ACA 0.00001433 0.47512 37.3225
23 3A1I UNU 0.000006154 0.52697 38.0038
24 1O9P MLA 0.00001078 0.53204 39.372
25 5H6S HDH 0.000002933 0.58653 41.1642
Pocket No.: 3; Query (leader) PDB : 4GYS; Ligand: MLI; 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: 4gys.bio1) has 14 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 4GYS; Ligand: MLI; 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: 4gys.bio1) has 6 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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