Receptor
PDB id Resolution Class Description Source Keywords
4jmo 1.8 Å NON-ENZYME: OTHER COMPLEXE OF ARNO SEC7 DOMAIN WITH THE PROTEIN-PROTEIN INTERA INHIBITOR N-(4-HYDROXY-2,6-DIMETHYLPHENYL)-4- M ETHOXYBENZENESULFONAMIDE HOMO SAPIENS NUCLEOTIDE EXCHANGE FACTOR ARF1 SIGNALING PROTEIN-INHIBITO
Ref.: FRAGMENT-BASED IDENTIFICATION OF A LOCUS IN THE SEC OF ARNO FOR THE DESIGN OF PROTEIN-PROTEIN INTERACTI INHIBITORS J.MED.CHEM. V. 56 8497 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
JAF A:301;
Valid;
none;
Ki = 1.61 mM
307.365 C15 H17 N O4 S Cc1cc...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4JMO 1.8 Å NON-ENZYME: OTHER COMPLEXE OF ARNO SEC7 DOMAIN WITH THE PROTEIN-PROTEIN INTERA INHIBITOR N-(4-HYDROXY-2,6-DIMETHYLPHENYL)-4- M ETHOXYBENZENESULFONAMIDE HOMO SAPIENS NUCLEOTIDE EXCHANGE FACTOR ARF1 SIGNALING PROTEIN-INHIBITO
Ref.: FRAGMENT-BASED IDENTIFICATION OF A LOCUS IN THE SEC OF ARNO FOR THE DESIGN OF PROTEIN-PROTEIN INTERACTI INHIBITORS J.MED.CHEM. V. 56 8497 2013
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1610 families.
1 4L5M - HRC C14 H15 N O3 S Cc1cc(cc(c....
2 4JWL - HRC C14 H15 N O3 S Cc1cc(cc(c....
3 4JXH Ki = 3.72 mM HRC C14 H15 N O3 S Cc1cc(cc(c....
4 4JMO Ki = 1.61 mM JAF C15 H17 N O4 S Cc1cc(cc(c....
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1331 families.
1 4L5M - HRC C14 H15 N O3 S Cc1cc(cc(c....
2 4JWL - HRC C14 H15 N O3 S Cc1cc(cc(c....
3 4JXH Ki = 3.72 mM HRC C14 H15 N O3 S Cc1cc(cc(c....
4 4JMO Ki = 1.61 mM JAF C15 H17 N O4 S Cc1cc(cc(c....
50% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1144 families.
1 2R0D - 4IP C6 H16 O18 P4 [C@H]1([C@....
2 4L5M - HRC C14 H15 N O3 S Cc1cc(cc(c....
3 4JWL - HRC C14 H15 N O3 S Cc1cc(cc(c....
4 4JXH Ki = 3.72 mM HRC C14 H15 N O3 S Cc1cc(cc(c....
5 4JMO Ki = 1.61 mM JAF C15 H17 N O4 S Cc1cc(cc(c....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: JAF; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 JAF 1 1
2 HRC 0.604167 0.962264
3 IQK 0.410714 0.909091
4 TBL 0.4 0.824561
Similar Ligands (3D)
Ligand no: 1; Ligand: JAF; Similar ligands found: 9
No: Ligand Similarity coefficient
1 A19 0.9124
2 QMI 0.9078
3 PIU 0.9031
4 VIQ 0.9023
5 F77 0.8899
6 A41 0.8851
7 STS 0.8692
8 YI0 0.8674
9 A6E 0.8584
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4JMO; Ligand: JAF; 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: 4jmo.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
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