Receptor
PDB id Resolution Class Description Source Keywords
3PCH 2.05 Å EC: 1.13.11.3 STRUCTURE OF PROTOCATECHUATE 3,4-DIOXYGENASE COMPLEXED WITH 4-HYDROXYBENZOATE PSEUDOMONAS PUTIDA DIOXYGENASE IRON NONHEME METALLOPROTEIN OXIDOREDUCTASE COMPLEX
Ref.: STRUCTURES OF COMPETITIVE INHIBITOR COMPLEXES OF PROTOCATECHUATE 3,4-DIOXYGENASE: MULTIPLE EXOGENOUS BINDING ORIENTATIONS WITHIN THE ACTIVE SITE. BIOCHEMISTRY V. 36 10039 1997
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
BME M:601;
N:601;
O:601;
P:601;
Q:601;
R:601;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
submit data
78.133 C2 H6 O S C(CS)...
CHB M:550;
M:551;
N:550;
N:551;
O:550;
O:551;
P:550;
P:551;
Q:550;
Q:551;
R:550;
R:551;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
Ki = 4 uM
172.566 C7 H5 Cl O3 c1cc(...
FE M:600;
N:600;
O:600;
P:600;
Q:600;
R:600;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
none;
none;
submit data
55.845 Fe [Fe+3...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3PCF 2.15 Å EC: 1.13.11.3 STRUCTURE OF PROTOCATECHUATE 3,4-DIOXYGENASE COMPLEXED WITH HYDROXYBENZOATE PSEUDOMONAS PUTIDA DIOXYGENASE IRON NONHEME METALLOPROTEIN OXIDOREDUCTASE COMPLEX
Ref.: STRUCTURES OF COMPETITIVE INHIBITOR COMPLEXES OF PROTOCATECHUATE 3,4-DIOXYGENASE: MULTIPLE EXOGENOUS BINDING ORIENTATIONS WITHIN THE ACTIVE SITE. BIOCHEMISTRY V. 36 10039 1997
Members (16)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 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....
70% Homology Family (16)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 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....
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: CHB; Similar ligands found: 8
No: Ligand ECFP6 Tc MDL keys Tc
1 CHB 1 1
2 DHB 0.514286 0.72
3 FHB 0.473684 0.913043
4 IHB 0.473684 0.913043
5 FGZ 0.444444 1
6 3C4 0.439024 0.88
7 174 0.428571 0.681818
8 5JC 0.4 0.772727
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3PCF; Ligand: FHB; 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: 3pcf.bio1) has 15 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 3PCF; Ligand: FHB; 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: 3pcf.bio1) has 16 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 3PCF; Ligand: FHB; 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: 3pcf.bio1) has 16 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 3PCF; Ligand: FHB; 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: 3pcf.bio1) has 27 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 3PCF; Ligand: FHB; 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: 3pcf.bio1) has 15 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 3PCF; Ligand: FHB; 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: 3pcf.bio1) has 15 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 7; Query (leader) PDB : 3PCF; Ligand: FHB; 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: 3pcf.bio1) has 17 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 8; Query (leader) PDB : 3PCF; Ligand: FHB; 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: 3pcf.bio1) has 15 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 9; Query (leader) PDB : 3PCF; Ligand: FHB; 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: 3pcf.bio1) has 25 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 10; Query (leader) PDB : 3PCF; Ligand: FHB; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 10) in the query (biounit: 3pcf.bio1) has 15 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 11; Query (leader) PDB : 3PCF; Ligand: FHB; 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: 3pcf.bio1) has 25 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 12; Query (leader) PDB : 3PCF; Ligand: FHB; 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: 3pcf.bio1) has 15 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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