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: 7
No: Ligand ECFP6 Tc MDL keys Tc
1 DHB 1 1
2 FHB 0.514286 0.72
3 4A3 0.514286 0.655172
4 IHB 0.514286 0.72
5 CHB 0.514286 0.72
6 3HB 0.428571 0.761905
7 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: 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 P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1EOC; Ligand: 4NC; 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: 1eoc.bio1) has 16 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 1EOC; Ligand: 4NC; 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: 1eoc.bio1) has 16 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 1EOC; Ligand: 4NC; 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: 1eoc.bio1) has 16 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 1EOC; Ligand: 4NC; Similar sites found: 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 P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 1EOC; Ligand: 4NC; Similar sites found: 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 P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 7; Query (leader) PDB : 1EOC; Ligand: 4NC; Similar sites found: 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 P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 8; Query (leader) PDB : 1EOC; Ligand: 4NC; Similar sites found: 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 P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 9; Query (leader) PDB : 1EOC; Ligand: 4NC; Similar sites found: 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 P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 10; Query (leader) PDB : 1EOC; Ligand: 4NC; Similar sites found: 19
This union binding pocket(no: 10) in the query (biounit: 1eoc.bio1) has 16 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2OBF F83 0.0323 0.41308 3.34928
2 1G0N NDP 0.03814 0.40573 4.14938
3 3G5S FAD 0.03361 0.40769 4.30622
4 3KJI ADP 0.03643 0.40585 4.97925
5 3DJF BC3 0.02377 0.40006 5.26316
6 4CCW VKC 0.02853 0.40012 5.74163
7 3ZW2 GLA NAG GAL FUC 0.004671 0.42585 5.74713
8 5LE1 6UW 0.01819 0.40315 5.80913
9 4NJS G08 0.03534 0.40036 6.06061
10 2O4C NAD 0.0321 0.40251 8.71369
11 2OAZ I96 0.01485 0.40702 10.0478
12 4F06 PHB 0.01215 0.40958 11.4833
13 4WKB TDI 0.01414 0.40806 13.8756
14 2F5Z FAD 0.03708 0.41071 18.75
15 1TMX BEZ 0.00003019 0.52628 27.2727
16 2BOY BHO 0.0000008976 0.59372 27.7512
17 1S9A BEZ 0.000003859 0.55082 29.0456
18 3I51 45C 0.00000155 0.58258 29.1866
19 1DMH MCT 0.000001611 0.56674 39.7129
Pocket No.: 11; Query (leader) PDB : 1EOC; Ligand: 4NC; Similar sites found: 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 P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 12; Query (leader) PDB : 1EOC; Ligand: 4NC; Similar sites found: 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 P-value (APoc) PS_Score (APoc) Sequence Similarity
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