Receptor
PDB id Resolution Class Description Source Keywords
1U4M 2 Å NON-ENZYME: OTHER HUMAN RANTES COMPLEXED TO HEPARIN-DERIVED DISACCHARIDE III-S HOMO SAPIENS CHEMOATTRACTANT CYTOKINE CHEMOKINE RANTES GLYCOSAMINOGLYCAN PROTEIN-HEPARIN DISACCHARIDE COMPLEX
Ref.: THE X-RAY STRUCTURE OF RANTES: HEPARIN-DERIVED DISACCHARIDES ALLOWS THE RATIONAL DESIGN OF CHEMOKINE INHIBITORS. STRUCTURE V. 12 2081 2004
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ACY B:201;
Invalid;
none;
submit data
60.052 C2 H4 O2 CC(=O...
H3S A:301;
Valid;
none;
submit data
494.383 C12 H16 N O16 S2 C1=C(...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1U4L 2 Å NON-ENZYME: OTHER HUMAN RANTES COMPLEXED TO HEPARIN-DERIVED DISACCHARIDE I-S HOMO SAPIENS CHEMOATTRACTANT CYTOKINE CHEMOKINE RANTES GLYCOSAMINOGLYPROTEIN-HEPARIN DISACCHARIDE COMPLEX ATTRACTANT
Ref.: THE X-RAY STRUCTURE OF RANTES: HEPARIN-DERIVED DISA ALLOWS THE RATIONAL DESIGN OF CHEMOKINE INHIBITORS. STRUCTURE V. 12 2081 2004
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1443 families.
1 1U4L - H1S C12 H15 N O19 S3 C1=C(O[C@H....
2 1U4M - H3S C12 H16 N O16 S2 C1=C(O[C@H....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1205 families.
1 1U4L - H1S C12 H15 N O19 S3 C1=C(O[C@H....
2 1U4M - H3S C12 H16 N O16 S2 C1=C(O[C@H....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1039 families.
1 1U4L - H1S C12 H15 N O19 S3 C1=C(O[C@H....
2 1U4M - H3S C12 H16 N O16 S2 C1=C(O[C@H....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: H3S; Similar ligands found: 18
No: Ligand ECFP6 Tc MDL keys Tc
1 H3S 1 1
2 H1S 0.769231 0.984375
3 UAP SGN IDS SGN 0.582524 0.969231
4 UAP SGN IDS SGN IDS SGN 0.582524 0.969231
5 SGN IDS UAP SGN IDS SGN 0.582524 0.969231
6 SGN IDS UAP SGN 0.582524 0.969231
7 GCD ASG 0.48913 0.880597
8 NGK GCD 0.48913 0.880597
9 UAP SGN IDS SGN IDS 0.470085 0.939394
10 IDU SGN 0.43299 0.938462
11 SGN IXD 0.43299 0.938462
12 HS2 0.422222 0.656716
13 GCD NGA 0.402174 0.661765
14 GAD NDG 0.402174 0.661765
15 NAG GAD 0.402174 0.661765
16 NGA GCD 0.402174 0.661765
17 ASG BDP ASG GCD 0.4 0.869565
18 GCD 8EX 0.4 0.880597
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1U4L; Ligand: H1S; 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: 1u4l.bio1) has 10 residues
No: Leader PDB Ligand Sequence Similarity
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