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Receptor
PDB id Resolution Class Description Source Keywords
1EOB 2.2 Å EC: 1.13.11.3 CRYSTAL STRUCTURE OF ACINETOBACTER SP. ADP1 PROTOCATECHUATE DIOXYGENASE IN COMPLEX WITH 3,4-DIHYDROXYBENZOATE ACINETOBACTER SP. BETA-SANDWICH MIXED ALPHA/BETA STRUCTURE DIOXYGENASE BIODEGRADATION OXIDOREDUCTASE
Ref.: STRUCTURE OF ACINETOBACTER STRAIN ADP1 PROTOCATECHU 4-DIOXYGENASE AT 2.2 A RESOLUTION: IMPLICATIONS FOR MECHANISM OF AN INTRADIOL DIOXYGENASE. BIOCHEMISTRY V. 39 7943 2000
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
DHB B:999;
Valid;
none;
submit data
154.12 C7 H6 O4 c1cc(...
FE B:600;
Part of Protein;
none;
submit data
55.845 Fe [Fe+3...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1EOC 2.25 Å EC: 1.13.11.3 CRYSTAL STRUCTURE OF ACINETOBACTER SP. ADP1 PROTOCATECHUATE DIOXYGENASE IN COMPLEX WITH 4-NITROCATECHOL ACINETOBACTER SP. BETA-SANDWICH MIXED ALPHA/BETA STRUCTURE DIOXYGENASE BIODEGRADATION OXIDOREDUCTASE
Ref.: STRUCTURE OF ACINETOBACTER STRAIN ADP1 PROTOCATECHU 4-DIOXYGENASE AT 2.2 A RESOLUTION: IMPLICATIONS FOR MECHANISM OF AN INTRADIOL DIOXYGENASE. BIOCHEMISTRY V. 39 7943 2000
Members (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 2BUR - PHB C7 H6 O3 c1cc(ccc1C....
2 2BUQ - CAQ C6 H6 O2 c1ccc(c(c1....
3 1EOB - DHB C7 H6 O4 c1cc(c(cc1....
4 2BUV Kd = 100 uM DHB C7 H6 O4 c1cc(c(cc1....
5 1EOC Ki = 0.9 uM 4NC C6 H5 N O4 c1cc(c(cc1....
70% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 2BUR - PHB C7 H6 O3 c1cc(ccc1C....
2 2BUQ - CAQ C6 H6 O2 c1ccc(c(c1....
3 1EOB - DHB C7 H6 O4 c1cc(c(cc1....
4 2BUV Kd = 100 uM DHB C7 H6 O4 c1cc(c(cc1....
5 1EOC Ki = 0.9 uM 4NC C6 H5 N O4 c1cc(c(cc1....
50% Homology Family (21)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3PCJ Kd = 0.06 uM INO C6 H5 N O4 c1c[n+](c(....
2 3PCN Kd = 220 uM DHY C8 H8 O4 c1cc(c(cc1....
3 1YKN - DHB C7 H6 O4 c1cc(c(cc1....
4 1YKL Kd = 57 uM DHB C7 H6 O4 c1cc(c(cc1....
5 3PCL - INO C6 H5 N O4 c1c[n+](c(....
6 3PCK Kd = 0.2 uM NNO C6 H5 N O4 c1cc([n+](....
7 1YKP Kd = 39 uM DHB C7 H6 O4 c1cc(c(cc1....
8 3PCH Ki = 4 uM CHB C7 H5 Cl O3 c1cc(c(cc1....
9 3PCM - NNO C6 H5 N O4 c1cc([n+](....
10 3PCE Ki = 10 mM 3HP C8 H8 O3 c1cc(cc(c1....
11 3PCA - DHB C7 H6 O4 c1cc(c(cc1....
12 3PCF Ki = 0.9 uM FHB C7 H5 F O3 c1cc(c(cc1....
13 3PCB Ki = 4 mM 3HB C7 H6 O3 c1cc(cc(c1....
14 3PCG Ki = 5 mM 4HP C8 H8 O3 c1cc(ccc1C....
15 3PCC Ki = 240 uM PHB C7 H6 O3 c1cc(ccc1C....
16 3PCI - IHB C7 H5 I O3 c1cc(c(cc1....
17 2BUR - PHB C7 H6 O3 c1cc(ccc1C....
18 2BUQ - CAQ C6 H6 O2 c1ccc(c(c1....
19 1EOB - DHB C7 H6 O4 c1cc(c(cc1....
20 2BUV Kd = 100 uM DHB C7 H6 O4 c1cc(c(cc1....
21 1EOC Ki = 0.9 uM 4NC C6 H5 N O4 c1cc(c(cc1....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: DHB; Similar ligands found: 8
No: Ligand ECFP6 Tc MDL keys Tc
1 DHB 1 1
2 IHB 0.514286 0.72
3 FHB 0.514286 0.72
4 4A3 0.514286 0.655172
5 CHB 0.514286 0.72
6 CUQ 0.45 0.826087
7 3HB 0.428571 0.761905
8 GDE 0.424242 0.913043
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1EOC; Ligand: 4NC; 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: 1eoc.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1EOC; Ligand: 4NC; 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: 1eoc.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 1EOC; Ligand: 4NC; 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: 1eoc.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 1EOC; Ligand: 4NC; 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: 1eoc.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 1EOC; Ligand: 4NC; 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: 1eoc.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 1EOC; Ligand: 4NC; 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: 1eoc.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 7; Query (leader) PDB : 1EOC; Ligand: 4NC; 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: 1eoc.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 8; Query (leader) PDB : 1EOC; Ligand: 4NC; 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: 1eoc.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 9; Query (leader) PDB : 1EOC; Ligand: 4NC; 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: 1eoc.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 10; Query (leader) PDB : 1EOC; Ligand: 4NC; 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: 1eoc.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 11; Query (leader) PDB : 1EOC; Ligand: 4NC; 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: 1eoc.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 12; Query (leader) PDB : 1EOC; Ligand: 4NC; 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: 1eoc.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
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