Receptor
PDB id Resolution Class Description Source Keywords
1R55 1.58 Å EC: 3.4.24.- CRYSTAL STRUCTURE OF THE CATALYTIC DOMAIN OF HUMAN ADAM 33 HOMO SAPIENS METALLOPROTEASE INHIBITOR ASTHMA ADAM HYDROLASE
Ref.: CRYSTAL STRUCTRE OF THE CATALYTIC DOMAIN OF HUMAN A J.MOL.BIOL. V. 335 129 2004
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
097 A:518;
 Valid;
 none;
 submit data
331.408 C15 H29 N3 O5 CC(C)...
CA A:515;
 Part of Protein;
 none;
 submit data
40.078 Ca [Ca+2...
CL A:516;
A:517;
 Invalid;
Invalid;
 none;
none;
 submit data
35.453 Cl [Cl-]
NAG NAG MAN MAN MAN B:1;
 Part of Protein;
 none;
 submit data
910.826 n/a O=C(N...
ZN A:201;
 Part of Protein;
 none;
 submit data
65.409 Zn [Zn+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1R55 1.58 Å EC: 3.4.24.- CRYSTAL STRUCTURE OF THE CATALYTIC DOMAIN OF HUMAN ADAM 33 HOMO SAPIENS METALLOPROTEASE INHIBITOR ASTHMA ADAM HYDROLASE
Ref.: CRYSTAL STRUCTRE OF THE CATALYTIC DOMAIN OF HUMAN A J.MOL.BIOL. V. 335 129 2004
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 16 families.
1 1R55 - 097 C15 H29 N3 O5 CC(C)C[C@H....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 13 families.
1 1R55 - 097 C15 H29 N3 O5 CC(C)C[C@H....
50% Homology Family (13)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1KUI Ki = 0.169 mM PCA GLN TRP n/a n/a
2 1KUG Ki = 0.00016 M PCA ASN TRP n/a n/a
3 1KUK Ki = 0.124 mM PCA LYS TRP n/a n/a
4 1R55 - 097 C15 H29 N3 O5 CC(C)C[C@H....
5 1DTH ic50 = 6 nM BAT C23 H31 N3 O4 S2 CC(C)C[C@H....
6 1ATL Ki = 0.52 uM 0QI C17 H25 N O4 S CC(C)C[C@H....
7 4DD8 - BAT C23 H31 N3 O4 S2 CC(C)C[C@H....
8 4AIG ic50 = 0.3 uM FLX C21 H26 N3 O6 P CC(C)C[C@@....
9 1YP1 - LYS ASN LEU n/a n/a
10 2W12 - WR2 C20 H33 N5 O5 S CC(C)C[C@H....
11 2W15 - WR2 C20 H33 N5 O5 S CC(C)C[C@H....
12 2W13 - WR2 C20 H33 N5 O5 S CC(C)C[C@H....
13 2W14 ic50 = 22.2 uM WR2 C20 H33 N5 O5 S CC(C)C[C@H....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 097; Similar ligands found: 5
No: Ligand ECFP6 Tc MDL keys Tc
1 097 1 1
2 NFH 0.466667 0.735849
3 STN BUM 0.45 0.636364
4 TOD 0.446154 0.833333
5 WR2 0.44 0.66129
Similar Ligands (3D)
Ligand no: 1; Ligand: 097; Similar ligands found: 1
No: Ligand Similarity coefficient
1 BB1 0.8942
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1R55; Ligand: 097; Similar sites found with APoc: 2
This union binding pocket(no: 1) in the query (biounit: 1r55.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
1 2TCL RO4 11.2426
2 2FV5 541 23.8318
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