Receptor
PDB id Resolution Class Description Source Keywords
1JVI 2.2 Å EC: 4.4.1.21 THE 2.2 ANGSTROM RESOLUTION STRUCTURE OF BACILLUS SUBTILIS LUXS/RIBOSILHOMOCYSTEINE COMPLEX BACILLUS SUBTILIS AUTOINDUCER SYNTHESIS SIGNALING PROTEIN
Ref.: THE 1.2 A STRUCTURE OF A NOVEL QUORUM-SENSING PROTE BACILLUS SUBTILIS LUXS J.MOL.BIOL. V. 313 111 2001
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
HCS A:402;
 Invalid;
 none;
 submit data
135.185 C4 H9 N O2 S C(CS)...
RHC A:401;
 Valid;
 none;
 submit data
267.299 C9 H17 N O6 S C(CSC...
SO4 A:501;
 Invalid;
 none;
 submit data
96.063 O4 S [O-]S...
ZN A:300;
 Part of Protein;
 none;
 submit data
65.409 Zn [Zn+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2FQO 1.87 Å EC: 4.4.1.21 CRYSTAL STRUCTURE OF B. SUBTILIS LUXS IN COMPLEX WITH (2S)-2 [(2R,3R)-2,3-DIHYDROXY-3-N- HYDROXYCARBAMOYL-PROPYLMERCAPTOA CID BACILLUS SUBTILIS LUXS QUORUM SENSING LYASE
Ref.: DESIGN AND SYNTHESIS OF SUBSTRATE AND INTERMEDIATE INHIBITORS OF S-RIBOSYLHOMOCYSTEINASE J.MED.CHEM. V. 49 3003 2006
Members (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1JVI - RHC C9 H17 N O6 S C(CSC[C@@H....
2 2FQT Ki = 0.72 uM H1D C8 H16 N2 O6 S C(CSC[C@H]....
3 2FQO Ki = 0.37 uM HYI C8 H16 N2 O6 S C(CSC[C@@H....
4 1YCL - KRI C9 H17 N O6 S C(CSC[C@H]....
5 1JQW - HCS C4 H9 N O2 S C(CS)[C@@H....
70% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1JVI - RHC C9 H17 N O6 S C(CSC[C@@H....
2 2FQT Ki = 0.72 uM H1D C8 H16 N2 O6 S C(CSC[C@H]....
3 2FQO Ki = 0.37 uM HYI C8 H16 N2 O6 S C(CSC[C@@H....
4 1YCL - KRI C9 H17 N O6 S C(CSC[C@H]....
5 1JQW - HCS C4 H9 N O2 S C(CS)[C@@H....
50% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1VJE - MSE C5 H11 N O2 Se C[Se]CC[C@....
2 1JVI - RHC C9 H17 N O6 S C(CSC[C@@H....
3 2FQT Ki = 0.72 uM H1D C8 H16 N2 O6 S C(CSC[C@H]....
4 2FQO Ki = 0.37 uM HYI C8 H16 N2 O6 S C(CSC[C@@H....
5 1YCL - KRI C9 H17 N O6 S C(CSC[C@H]....
6 1JQW - HCS C4 H9 N O2 S C(CS)[C@@H....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: RHC; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 RHC 1 1
2 2WP 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: RHC; Similar ligands found: 7
No: Ligand Similarity coefficient
1 DTB 0.8911
2 4TX 0.8795
3 S0B 0.8685
4 3KJ 0.8599
5 IJ6 0.8572
6 N0H 0.8552
7 0V7 0.8531
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2FQO; Ligand: HYI; 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: 2fqo.bio1) has 26 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 2FQO; Ligand: HYI; 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: 2fqo.bio1) has 26 residues
No: Leader PDB Ligand Sequence Similarity
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