Receptor
PDB id Resolution Class Description Source Keywords
6FNE 2.5 Å NON-ENZYME: OTHER STRUCTURE OF HUMAN BRAG2 (SEC7-PH DOMAINS) WITH THE INHIBITO BOUND TO THE PH DOMAIN HOMO SAPIENS ARF GEF HYDROLASE
Ref.: PH-DOMAIN-BINDING INHIBITORS OF NUCLEOTIDE EXCHANGE BRAG2 DISRUPT ARF GTPASE SIGNALING. NAT.CHEM.BIOL. V. 15 358 2019
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
DY5 A:801;
 Valid;
 none;
 ic50 = 3 uM
275.181 C11 H8 F3 N O4 Cc1cc...
2PE A:802;
 Invalid;
 none;
 submit data
414.488 C18 H38 O10 C(COC...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6FNE 2.5 Å NON-ENZYME: OTHER STRUCTURE OF HUMAN BRAG2 (SEC7-PH DOMAINS) WITH THE INHIBITO BOUND TO THE PH DOMAIN HOMO SAPIENS ARF GEF HYDROLASE
Ref.: PH-DOMAIN-BINDING INHIBITORS OF NUCLEOTIDE EXCHANGE BRAG2 DISRUPT ARF GTPASE SIGNALING. NAT.CHEM.BIOL. V. 15 358 2019
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1610 families.
1 6FNE ic50 = 3 uM DY5 C11 H8 F3 N O4 Cc1ccc2c(c....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1331 families.
1 6FNE ic50 = 3 uM DY5 C11 H8 F3 N O4 Cc1ccc2c(c....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1144 families.
1 6FNE ic50 = 3 uM DY5 C11 H8 F3 N O4 Cc1ccc2c(c....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: DY5; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 DY5 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: DY5; Similar ligands found: 46
No: Ligand Similarity coefficient
1 PLP 0.9198
2 F5C 0.9182
3 ALR 0.9178
4 G6P 0.9115
5 3Y7 0.9080
6 2AN 0.9064
7 PMP 0.9061
8 X0T 0.9045
9 BG6 0.8909
10 5XL 0.8906
11 X04 0.8879
12 RVE 0.8868
13 39Z 0.8865
14 4R1 0.8851
15 B52 0.8807
16 P0P 0.8806
17 K68 0.8805
18 0J4 0.8796
19 FSU 0.8793
20 DT7 0.8793
21 E7R 0.8765
22 NAG 0.8760
23 5WS 0.8727
24 RH1 0.8709
25 5OF 0.8705
26 0J5 0.8699
27 ADN 0.8691
28 CPW 0.8690
29 PXP 0.8689
30 OSB 0.8684
31 DT9 0.8667
32 MUR 0.8666
33 CG 0.8660
34 L1Q 0.8658
35 PVQ 0.8658
36 64E 0.8657
37 GZV 0.8633
38 APS 0.8624
39 3DT 0.8612
40 IPD 0.8608
41 64F 0.8604
42 2LB 0.8595
43 CTE 0.8587
44 RDT 0.8584
45 IBM 0.8547
46 MQG 0.8535
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 6FNE; Ligand: DY5; 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: 6fne.bio1) has 6 residues
No: Leader PDB Ligand Sequence Similarity
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