Receptor
PDB id Resolution Class Description Source Keywords
1I3U 1.95 Å NON-ENZYME: IMMUNE THREE-DIMENSIONAL STRUCTURE OF A LLAMA VHH DOMAIN COMPLEXED WITH THE DYE RR1 LAMA GLAMA ANTIBODY VHH FRAGMENT LAMA GLAMA IMMUNE SYSTEM
Ref.: LATERAL RECOGNITION OF A DYE HAPTEN BY A LLAMA VHH DOMAIN. J.MOL.BIOL. V. 311 123 2001
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
RR1 A:401;
Valid;
none;
submit data
612.573 C19 H16 N8 O10 S3 c1ccc...
SO4 A:402;
Invalid;
none;
submit data
96.063 O4 S [O-]S...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1I3U 1.95 Å NON-ENZYME: IMMUNE THREE-DIMENSIONAL STRUCTURE OF A LLAMA VHH DOMAIN COMPLEXED WITH THE DYE RR1 LAMA GLAMA ANTIBODY VHH FRAGMENT LAMA GLAMA IMMUNE SYSTEM
Ref.: LATERAL RECOGNITION OF A DYE HAPTEN BY A LLAMA VHH DOMAIN. J.MOL.BIOL. V. 311 123 2001
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 225 families.
1 1I3U - RR1 C19 H16 N8 O10 S3 c1ccc(c(c1....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 67 families.
1 1I3U - RR1 C19 H16 N8 O10 S3 c1ccc(c(c1....
50% Homology Family (11)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 45 families.
1 1QD0 - RR6 C35 H25 N9 O22 S6 c1cc(c(cc1....
2 6ITP Kd = 22.4 uM HCY C21 H30 O5 C[C@]12CCC....
3 6ITQ Kd = 20.5 uM HCY C21 H30 O5 C[C@]12CCC....
4 1I3U - RR1 C19 H16 N8 O10 S3 c1ccc(c(c1....
5 5VM6 ic50 = 78 nM 9EG C13 H9 Cl3 N2 O c1cc(ccc1N....
6 5VM0 Kd = 1.6 nM 9EG C13 H9 Cl3 N2 O c1cc(ccc1N....
7 3LN9 - FLC C6 H5 O7 C(C(=O)[O-....
8 3QXT Kd = 6700 nM MTX C20 H22 N8 O5 CN(Cc1cnc2....
9 3QXV Kd = 5 nM MTX C20 H22 N8 O5 CN(Cc1cnc2....
10 2X6M - GLY TYR GLN ASP TYR GLU PRO GLU ALA n/a n/a
11 5VL2 Kd = 3.77 nM 9EG C13 H9 Cl3 N2 O c1cc(ccc1N....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: RR1; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 RR1 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: RR1; 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 : 1I3U; Ligand: RR1; 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: 1i3u.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
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