Receptor
PDB id Resolution Class Description Source Keywords
4DI8 1.81 Å EC: 3.-.-.- CRYSTAL STRUCTURE OF THE D248A MUTANT OF 2-PYRONE-4,6-DICARB ACID HYDROLASE FROM SPHINGOMONAS PAUCIMOBILIS COMPLEXED WITS UBSTRATE AT PH 8.5 SPHINGOMONAS PAUCIMOBILIS HYDROLASE
Ref.: STRUCTURE AND CATALYTIC MECHANISM OF LIGI: INSIGHT AMIDOHYDROLASE ENZYMES OF COG3618 AND LIGNIN DEGRAD BIOCHEMISTRY V. 51 3497 2012
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
0GY A:403;
B:405;
Valid;
Valid;
none;
none;
submit data
202.118 C7 H6 O7 C(=C(...
0GZ A:401;
B:401;
Valid;
Valid;
none;
none;
submit data
184.103 C7 H4 O6 C1=C(...
ACT A:402;
B:402;
Invalid;
Invalid;
none;
none;
submit data
59.044 C2 H3 O2 CC(=O...
MG B:403;
B:404;
Invalid;
Invalid;
none;
none;
submit data
24.305 Mg [Mg+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4DI8 1.81 Å EC: 3.-.-.- CRYSTAL STRUCTURE OF THE D248A MUTANT OF 2-PYRONE-4,6-DICARB ACID HYDROLASE FROM SPHINGOMONAS PAUCIMOBILIS COMPLEXED WITS UBSTRATE AT PH 8.5 SPHINGOMONAS PAUCIMOBILIS HYDROLASE
Ref.: STRUCTURE AND CATALYTIC MECHANISM OF LIGI: INSIGHT AMIDOHYDROLASE ENZYMES OF COG3618 AND LIGNIN DEGRAD BIOCHEMISTRY V. 51 3497 2012
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 218 families.
1 4DI8 - 0GZ C7 H4 O6 C1=C(C=C(O....
2 4DI9 - 0GY C7 H6 O7 C(=C(C=C(C....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 176 families.
1 4DI8 - 0GZ C7 H4 O6 C1=C(C=C(O....
2 4DI9 - 0GY C7 H6 O7 C(=C(C=C(C....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 143 families.
1 4DI8 - 0GZ C7 H4 O6 C1=C(C=C(O....
2 4DI9 - 0GY C7 H6 O7 C(=C(C=C(C....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 0GY; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 0GY 1 1
Ligand no: 2; Ligand: 0GZ; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 0GZ 1 1
2 HLD 0.405405 0.913043
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4DI8; Ligand: 0GY; Similar sites found: 13
This union binding pocket(no: 1) in the query (biounit: 4di8.bio2) has 18 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1JQI FAD 0.02285 0.40833 2.31023
2 5HCY 60D 0.03192 0.40569 2.41692
3 2X1L MET 0.01875 0.40421 2.9703
4 2ZPT A3P 0.04073 0.40792 3.05085
5 2QZT PLM 0.008816 0.41918 4.5045
6 5B2D SLT 0.007652 0.40711 5.94059
7 4K6B GLU 0.003008 0.40176 6.21118
8 3BQD DAY 0.008066 0.41182 7.05882
9 1N0U SO1 0.008398 0.4074 7.92079
10 7CPA FVF 0.01383 0.40253 8.25082
11 3X01 AMP 0.01743 0.40323 9.92366
12 2DKH FAD 0.0215 0.40649 14.8515
13 2DKH 3HB 0.02839 0.40649 14.8515
Pocket No.: 2; Query (leader) PDB : 4DI8; Ligand: 0GZ; Similar sites found: 11
This union binding pocket(no: 2) in the query (biounit: 4di8.bio2) has 18 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5HCY 60D 0.03192 0.40569 2.41692
2 2X1L MET 0.01875 0.40421 2.9703
3 2ZPT A3P 0.04073 0.40792 3.05085
4 4MA6 28E 0.01868 0.40123 3.82166
5 5B2D SLT 0.007652 0.40711 5.94059
6 4M8D 23J 0.01383 0.40779 6.08365
7 4K6B GLU 0.003008 0.40176 6.21118
8 3BQD DAY 0.008066 0.41182 7.05882
9 1N0U SO1 0.008398 0.4074 7.92079
10 7CPA FVF 0.01383 0.40253 8.25082
11 3X01 AMP 0.01743 0.40323 9.92366
Pocket No.: 3; Query (leader) PDB : 4DI8; Ligand: 0GZ; Similar sites found: 1
This union binding pocket(no: 3) in the query (biounit: 4di8.bio1) has 18 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2PZI AXX 0.005903 0.41233 2.64026
Pocket No.: 4; Query (leader) PDB : 4DI8; Ligand: 0GY; Similar sites found: 1
This union binding pocket(no: 4) in the query (biounit: 4di8.bio1) has 18 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2PZI AXX 0.005903 0.40465 2.64026
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