Receptor
PDB id Resolution Class Description Source Keywords
6EXS 2.5 Å EC: 7.-.-.- CRYSTAL STRUCTURE OF A POT FAMILY TRANSPORTER IN COMPLEX WIT THIOALCOHOL CONJUGATED PEPTIDE. STAPHYLOCOCCUS HOMINIS MAJOR FACILITATOR SUPERFAMILY POT TRANSPORTER CONJUGATED PLIGAND MEMBRANE PROTEIN
Ref.: STRUCTURAL BASIS OF MALODOUR PRECURSOR TRANSPORT IN HUMAN AXILLA. ELIFE V. 7 2018
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
OLC A:512;
A:509;
A:508;
A:513;
A:503;
A:505;
A:510;
A:504;
A:502;
A:501;
A:507;
A:511;
A:506;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
356.54 C21 H40 O4 CCCCC...
C3H A:514;
Valid;
none;
ic50 = 362 uM
292.395 C12 H24 N2 O4 S CCC[C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6EXS 2.5 Å EC: 7.-.-.- CRYSTAL STRUCTURE OF A POT FAMILY TRANSPORTER IN COMPLEX WIT THIOALCOHOL CONJUGATED PEPTIDE. STAPHYLOCOCCUS HOMINIS MAJOR FACILITATOR SUPERFAMILY POT TRANSPORTER CONJUGATED PLIGAND MEMBRANE PROTEIN
Ref.: STRUCTURAL BASIS OF MALODOUR PRECURSOR TRANSPORT IN HUMAN AXILLA. ELIFE V. 7 2018
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 319 families.
1 6EXS ic50 = 362 uM C3H C12 H24 N2 O4 S CCC[C@@](C....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 271 families.
1 6EXS ic50 = 362 uM C3H C12 H24 N2 O4 S CCC[C@@](C....
50% Homology Family (10)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1144 families.
1 5OXM - ASP GLU n/a n/a
2 4D2C - ALA PHE n/a n/a
3 5OXO - CIT C6 H8 O7 C(C(=O)O)C....
4 6GHJ Kd = 6.89 mM PHE ALA GLN n/a n/a
5 5OXN - PHE ALA n/a n/a
6 5OXK - ALA GLN n/a n/a
7 5D59 - PHE C9 H11 N O2 c1ccc(cc1)....
8 5D58 - ALA PHE n/a n/a
9 6EXS ic50 = 362 uM C3H C12 H24 N2 O4 S CCC[C@@](C....
10 4IKZ - AFS C5 H13 N2 O4 P C[C@@H](C(....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: C3H; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 C3H 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: C3H; Similar ligands found: 0
No: Ligand Similarity coefficient
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 6EXS; Ligand: C3H; 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: 6exs.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
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