Receptor
PDB id Resolution Class Description Source Keywords
4L5M 1.8 Å NON-ENZYME: OTHER COMPLEXE OF ARNO SEC7 DOMAIN WITH THE PROTEIN-PROTEIN INTERA INHIBITOR N-(4-HYDROXY-2,6-DIMETHYLPHENYL)BENZENESULFONAMID HOMO SAPIENS SEC-7DOMAIN SIGNALING PROTEIN-INHIBITOR COMPLEX
Ref.: FRAGMENT-BASED IDENTIFICATION OF A LOCUS IN THE SEC OF ARNO FOR THE DESIGN OF PROTEIN-PROTEIN INTERACTI INHIBITORS J.MED.CHEM. 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
PO4 A:301;
Invalid;
none;
submit data
94.971 O4 P [O-]P...
HRC A:302;
Valid;
none;
submit data
277.339 C14 H15 N O3 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: HRC; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 HRC 1 1
2 JAF 0.604167 0.962264
3 A09 0.428571 0.660714
Similar Ligands (3D)
Ligand no: 1; Ligand: HRC; Similar ligands found: 23
No: Ligand Similarity coefficient
1 A41 0.9353
2 A19 0.9089
3 SFY 0.9030
4 3G3 0.8949
5 QMI 0.8921
6 TQL 0.8913
7 F77 0.8896
8 JOT 0.8893
9 H0V 0.8837
10 D8Y 0.8832
11 DX6 0.8827
12 L12 0.8823
13 YTZ 0.8751
14 1JG 0.8725
15 4BH 0.8723
16 YJW 0.8630
17 A6E 0.8614
18 GG5 0.8603
19 LXS 0.8585
20 29B 0.8581
21 OGY 0.8575
22 STS 0.8558
23 C8Z 0.8535
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
APoc FAQ
Feedback