Receptor
PDB id Resolution Class Description Source Keywords
3HPY 1.94 Å EC: 1.13.11.2 CRYSTAL STRUCTURE ANALYSIS OF THE 2,3-DIOXYGENASE LAPB FROM PSEUDOMONAS IN THE COMPLEX WITH 4-METHYLCATECHOL PSEUDOMONAS SP. KL28 REPEATED MOTIFS AROMATIC HYDROCARBONS CATABOLISM DIOXYGENAOXIDOREDUCTASE
Ref.: CRYSTAL STRUCTURE AND FUNCTIONAL ANALYSIS OF THE EX DIOXYGENASE LAPB FROM A LONG-CHAIN ALKYLPHENOL DEGR PATHWAY IN PSEUDOMONAS J.BIOL.CHEM. V. 284 34321 2009
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
FE A:310;
B:310;
C:310;
D:310;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
submit data
55.845 Fe [Fe+3...
MCT A:311;
B:311;
C:311;
Valid;
Valid;
Valid;
none;
none;
none;
submit data
124.137 C7 H8 O2 Cc1cc...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3HPY 1.94 Å EC: 1.13.11.2 CRYSTAL STRUCTURE ANALYSIS OF THE 2,3-DIOXYGENASE LAPB FROM PSEUDOMONAS IN THE COMPLEX WITH 4-METHYLCATECHOL PSEUDOMONAS SP. KL28 REPEATED MOTIFS AROMATIC HYDROCARBONS CATABOLISM DIOXYGENAOXIDOREDUCTASE
Ref.: CRYSTAL STRUCTURE AND FUNCTIONAL ANALYSIS OF THE EX DIOXYGENASE LAPB FROM A LONG-CHAIN ALKYLPHENOL DEGR PATHWAY IN PSEUDOMONAS J.BIOL.CHEM. V. 284 34321 2009
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3HQ0 - M3P C7 H8 O4 CC(=O)C=CC....
2 3HPY - MCT C7 H8 O2 Cc1ccc(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 1 families.
1 3HQ0 - M3P C7 H8 O4 CC(=O)C=CC....
2 3HPY - MCT C7 H8 O2 Cc1ccc(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 1 families.
1 3HQ0 - M3P C7 H8 O4 CC(=O)C=CC....
2 3HPY - MCT C7 H8 O2 Cc1ccc(c(c....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: MCT; Similar ligands found: 5
No: Ligand ECFP6 Tc MDL keys Tc
1 MCT 1 1
2 2AC 0.482759 0.615385
3 HT4 0.482759 0.727273
4 IPB 0.4375 0.7
5 54G 0.424242 0.695652
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3HPY; Ligand: MCT; 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: 3hpy.bio1) has 13 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 3HPY; Ligand: MCT; 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: 3hpy.bio1) has 11 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 3HPY; Ligand: MCT; Similar sites found: 27
This union binding pocket(no: 3) in the query (biounit: 3hpy.bio1) has 14 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1IOW PHY 0.0279 0.41573 2.28758
2 5L7G 6QE 0.02796 0.40292 2.29508
3 2R5V HHH 0.0001107 0.46225 2.589
4 2XK9 XK9 0.04674 0.40453 2.589
5 3OLL EST 0.01857 0.4034 2.91667
6 5IH9 6BF 0.01721 0.42818 4.85437
7 4LZJ 22H 0.03273 0.40225 5.28053
8 3ZGJ RMN 0.00001509 0.54172 6.14887
9 2P7Q GG6 0.004459 0.42205 6.76692
10 1ODM ASV 0.03364 0.40162 7.44337
11 2E9L PLM 0.02029 0.42638 8.09062
12 2E9L OLA 0.02116 0.42638 8.09062
13 2E9L BGC 0.02116 0.42638 8.09062
14 5JNN 6LM 0.02643 0.4057 8.42105
15 3JRS A8S 0.02301 0.40576 9.13461
16 1SQI 869 0.01432 0.4091 11.0032
17 1NKI PPF 0.005152 0.419 12.5926
18 4QYN RTL 0.02081 0.40962 20.3008
19 4JH6 FCN 0.006113 0.40868 26.8116
20 5V3D FCN 0.006808 0.41104 31.7241
21 2ZI8 SDT 0.00004085 0.52444 33.3333
22 1KW6 BPY 0.000001881 0.5897 38.0137
23 1F1V DHY 0.00000009117 0.6259 40.7767
24 2IGA XXP 0.0000002457 0.57017 42.3948
25 2IGA XX2 0.0000003087 0.53551 42.3948
26 2IGA XX3 0.0000003962 0.52017 42.3948
27 2WL9 MBD 0.000009341 0.55674 42.623
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