Receptor
PDB id Resolution Class Description Source Keywords
3R77 1.9 Å EC: 3.3.2.1 CRYSTAL STRUCTURE OF THE D38A MUTANT OF ISOCHORISMATASE PHZD PSEUDOMONAS FLUORESCENS 2-79 IN COMPLEX WITH 2-AMINO-2- D ESOXYISOCHORISMATE ADIC PSEUDOMONAS FLUORESCENS HYDROLASE ISOCHORISMATASE PHENAZINE BIOSYNTHESIS
Ref.: LIGAND BINDING INDUCES AN AMMONIA CHANNEL IN 2-AMINO-2-DESOXYISOCHORISMATE (ADIC) SYNTHASE PHZE. J.BIOL.CHEM. V. 286 18213 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CL A:208;
A:209;
B:208;
B:209;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
35.453 Cl [Cl-]
QLI A:500;
B:500;
Valid;
Valid;
none;
none;
submit data
225.198 C10 H11 N O5 C=C(C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3R77 1.9 Å EC: 3.3.2.1 CRYSTAL STRUCTURE OF THE D38A MUTANT OF ISOCHORISMATASE PHZD PSEUDOMONAS FLUORESCENS 2-79 IN COMPLEX WITH 2-AMINO-2- D ESOXYISOCHORISMATE ADIC PSEUDOMONAS FLUORESCENS HYDROLASE ISOCHORISMATASE PHENAZINE BIOSYNTHESIS
Ref.: LIGAND BINDING INDUCES AN AMMONIA CHANNEL IN 2-AMINO-2-DESOXYISOCHORISMATE (ADIC) SYNTHASE PHZE. J.BIOL.CHEM. V. 286 18213 2011
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 3R77 - QLI C10 H11 N O5 C=C(C(=O)O....
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 1NF8 Kd = 0.015 uM ISC C10 H10 O6 C=C(C(=O)O....
2 3R77 - QLI C10 H11 N O5 C=C(C(=O)O....
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 1NF8 Kd = 0.015 uM ISC C10 H10 O6 C=C(C(=O)O....
2 3R77 - QLI C10 H11 N O5 C=C(C(=O)O....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: QLI; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 QLI 1 1
2 ISC 0.55102 0.714286
3 HHA 0.425532 0.794118
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3R77; Ligand: QLI; Similar sites found: 7
This union binding pocket(no: 1) in the query (biounit: 3r77.bio1) has 17 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4K7O EKZ 0.02185 0.40838 4.16667
2 3OUM TOF 0.01663 0.40509 4.78469
3 3ESS 18N 0.01985 0.40012 5.74163
4 2VVM PRO 0.01659 0.4027 7.6555
5 3A23 GAL 0.01717 0.40091 7.6555
6 3O94 NCA 0.0000005778 0.63775 17.2249
7 2WT9 NIO 0.00001318 0.56182 23.445
Pocket No.: 2; Query (leader) PDB : 3R77; Ligand: QLI; 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: 3r77.bio1) has 17 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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