Receptor
PDB id Resolution Class Description Source Keywords
3Q3N 1.84 Å EC: 1.14.13.- TOLUENE 4 MONOOXYGENASE HD COMPLEX WITH P-NITROPHENOL PSEUDOMONAS MENDOCINA AROMATIC HYDROCARBON CATABOLISM IRON MULTI-COMPONENT MONOOAROMATIC HYDROXYLATION OXIDOREDUCTASE
Ref.: CRYSTALLOGRAPHIC ANALYSIS OF ACTIVE SITE CONTRIBUTI REGIOSPECIFICITY IN THE DIIRON ENZYME TOLUENE 4-MONOOXYGENASE. BIOCHEMISTRY V. 51 1101 2012
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
1PE A:513;
Invalid;
none;
submit data
238.278 C10 H22 O6 C(COC...
FE A:509;
A:510;
Part of Protein;
Part of Protein;
none;
none;
submit data
55.845 Fe [Fe+3...
NPO A:511;
A:512;
A:514;
Valid;
Valid;
Valid;
none;
none;
none;
submit data
139.109 C6 H5 N O3 c1cc(...
SER B:327;
Invalid;
none;
submit data
105.093 C3 H7 N O3 C([C@...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5TDU 1.74 Å EC: 1.14.13.- TOLUENE 4-MONOOXYGENASE (T4MOHD) BOUND TO PRODUCT AFTER TURN CRYSTAL PSEUDOMONAS MENDOCINA DIIRON OXIDOREDUCTASE
Ref.: IN-CRYSTAL REACTION CYCLE OF A TOLUENE-BOUND DIIRON HYDROXYLASE. NATURE V. 544 191 2017
Members (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 11 families.
1 3DHH - BML C6 H5 Br O c1cc(ccc1O....
2 3Q3O - IPH C6 H6 O c1ccc(cc1)....
3 3Q14 - PCR C7 H8 O Cc1ccc(cc1....
4 3Q2A - PAB C7 H7 N O2 c1cc(ccc1C....
5 3Q3N - NPO C6 H5 N O3 c1cc(ccc1[....
6 5TDU - PCR C7 H8 O Cc1ccc(cc1....
7 5TDT - MBN C7 H8 Cc1ccccc1
8 3Q3M - Z82 C7 H5 Br O2 c1cc(ccc1C....
70% Homology Family (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 9 families.
1 3DHH - BML C6 H5 Br O c1cc(ccc1O....
2 3Q3O - IPH C6 H6 O c1ccc(cc1)....
3 3Q14 - PCR C7 H8 O Cc1ccc(cc1....
4 3Q2A - PAB C7 H7 N O2 c1cc(ccc1C....
5 3Q3N - NPO C6 H5 N O3 c1cc(ccc1[....
6 5TDU - PCR C7 H8 O Cc1ccc(cc1....
7 5TDT - MBN C7 H8 Cc1ccccc1
8 3Q3M - Z82 C7 H5 Br O2 c1cc(ccc1C....
50% Homology Family (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 7 families.
1 3DHH - BML C6 H5 Br O c1cc(ccc1O....
2 3Q3O - IPH C6 H6 O c1ccc(cc1)....
3 3Q14 - PCR C7 H8 O Cc1ccc(cc1....
4 3Q2A - PAB C7 H7 N O2 c1cc(ccc1C....
5 3Q3N - NPO C6 H5 N O3 c1cc(ccc1[....
6 5TDU - PCR C7 H8 O Cc1ccc(cc1....
7 5TDT - MBN C7 H8 Cc1ccccc1
8 3Q3M - Z82 C7 H5 Br O2 c1cc(ccc1C....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: NPO; Similar ligands found: 11
No: Ligand ECFP6 Tc MDL keys Tc
1 NPO 1 1
2 BPN 0.46875 0.8
3 4NB 0.454545 0.8
4 AAN 0.444444 0.736842
5 4NM 0.424242 0.714286
6 PNZ 0.424242 0.657895
7 259 0.424242 0.675676
8 4NS 0.416667 0.659574
9 4NP 0.416667 0.756098
10 NBZ 0.413793 0.806452
11 4NC 0.411765 0.815789
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5TDU; Ligand: PCR; 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: 5tdu.bio1) has 22 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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