Receptor
PDB id Resolution Class Description Source Keywords
4l50 2.1 Å NON-ENZYME: TRANSCRIPT_TRANSLATE CRYSTAL STRUCTURES OF THE LSRR PROTEINS COMPLEXED WITH PHOSP AND ITS TWO DIFFERENT ANALOGS REVEAL DISTINCT MECHANISMS FOR ECOGNITION ESCHERICHIA COLI DNA TRANSCRIPTIONAL REGULATOR PHOSPHO-AI-2 BINDING DNA BINTRANSCRIPTION REGULATOR REMOVED HELIX-TURN-HELIX DOMAIN SFAMILY
Ref.: CRYSTAL STRUCTURES OF THE LSRR PROTEINS COMPLEXED W PHOSPHO-AI-2 AND TWO SIGNAL-INTERRUPTING ANALOGUES DISTINCT MECHANISMS FOR LIGAND RECOGNITION. J.AM.CHEM.SOC. V. 135 15526 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
D8X B:401;
A:501;
 Valid;
Valid;
 none;
none;
 Kd = 0.88 uM
272.19 C8 H17 O8 P CC(C)...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4L50 2.1 Å NON-ENZYME: TRANSCRIPT_TRANSLATE CRYSTAL STRUCTURES OF THE LSRR PROTEINS COMPLEXED WITH PHOSP AND ITS TWO DIFFERENT ANALOGS REVEAL DISTINCT MECHANISMS FOR ECOGNITION ESCHERICHIA COLI DNA TRANSCRIPTIONAL REGULATOR PHOSPHO-AI-2 BINDING DNA BINTRANSCRIPTION REGULATOR REMOVED HELIX-TURN-HELIX DOMAIN SFAMILY
Ref.: CRYSTAL STRUCTURES OF THE LSRR PROTEINS COMPLEXED W PHOSPHO-AI-2 AND TWO SIGNAL-INTERRUPTING ANALOGUES DISTINCT MECHANISMS FOR LIGAND RECOGNITION. J.AM.CHEM.SOC. V. 135 15526 2013
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 308 families.
1 4L51 Kd = 995 uM HSX C5 H11 O8 P C([C@@H]1[....
2 4L4Z Kd = 2.1 uM D5X C5 H11 O8 P CC(=O)C([C....
3 4L50 Kd = 0.88 uM D8X C8 H17 O8 P CC(C)CC(=O....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 266 families.
1 4L51 Kd = 995 uM HSX C5 H11 O8 P C([C@@H]1[....
2 4L4Z Kd = 2.1 uM D5X C5 H11 O8 P CC(=O)C([C....
3 4L50 Kd = 0.88 uM D8X C8 H17 O8 P CC(C)CC(=O....
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 220 families.
1 4L51 Kd = 995 uM HSX C5 H11 O8 P C([C@@H]1[....
2 4L4Z Kd = 2.1 uM D5X C5 H11 O8 P CC(=O)C([C....
3 4L50 Kd = 0.88 uM D8X C8 H17 O8 P CC(C)CC(=O....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: D8X; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 D8X 1 1
2 D5X 0.581395 0.846154
3 DXP 0.404255 0.820513
Similar Ligands (3D)
Ligand no: 1; Ligand: D8X; Similar ligands found: 17
No: Ligand Similarity coefficient
1 AGP 0.8955
2 M1C 0.8931
3 RI2 0.8865
4 F6R 0.8818
5 LG6 0.8793
6 9C2 0.8746
7 FBP 0.8739
8 DP4 0.8724
9 6FR 0.8695
10 PMV 0.8654
11 Q8D 0.8652
12 16G 0.8646
13 5SP 0.8639
14 FDQ 0.8627
15 IRN 0.8620
16 PV2 0.8545
17 PFT 0.8538
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4L50; Ligand: D8X; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 4l50.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4L50; Ligand: D8X; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 4l50.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
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