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...
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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 1256 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 1068 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 922 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
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 Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4JMO; Ligand: JAF; Similar sites found: 14
This union binding pocket(no: 1) in the query (biounit: 4jmo.bio1) has 15 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5BVE 4VG 0.02462 0.43362 2.5
2 2E56 MYR 0.01898 0.41702 2.77778
3 4ZOM 4Q3 0.002171 0.4448 3.5
4 5APJ 76E 0.01802 0.41697 3.5
5 4WPF 3SN 0.01615 0.41095 3.5
6 2DM6 IMN 0.04926 0.40424 3.5
7 4KM2 ATR 0.01736 0.42674 3.91061
8 4KM2 TOP 0.01811 0.42674 3.91061
9 4S15 4D8 0.006215 0.42837 4.5
10 1RDT L79 0.01391 0.4109 4.5
11 3MMG GLU THR VAL ARG PHE GLN SER ASP 0.0309 0.40225 4.97925
12 4YEF 4CQ 0.02842 0.40901 7.86517
13 3FAL REA 0.01203 0.40628 8.5
14 5FI4 5XV 0.02683 0.40127 17
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