Receptor
PDB id Resolution Class Description Source Keywords
3LUN 1.8 Å EC: 3.4.24.- STRUCTURE OF ULILYSIN MUTANT M290C METHANOSARCINA ACETIVORANS METALLOPEPTIDASE HYDROLASE METAL ION BINDING CALCIUM ION CALCIUM DISULFIDE BOND METAL-BINDING METALLOPROTEASE PRZINC ZYMOGEN
Ref.: ON THE RELEVANCE OF THE MET-TURN METHIONINE IN METZ J.BIOL.CHEM. V. 285 13951 2010
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ARG VAL B:501;
 Valid;
 none;
 submit data
273.337 n/a O=C([...
CA A:1400;
A:997;
A:998;
B:1401;
B:997;
B:998;
 Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
 none;
none;
none;
none;
none;
none;
 submit data
40.078 Ca [Ca+2...
GOL A:1403;
B:1402;
B:1404;
B:1405;
 Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
 submit data
92.094 C3 H8 O3 C(C(C...
ZN A:999;
B:999;
 Part of Protein;
Part of Protein;
 none;
none;
 submit data
65.409 Zn [Zn+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2J83 2 Å EC: 3.4.24.- ULILYSIN METALLOPROTEASE IN COMPLEX WITH BATIMASTAT. METHANOSARCINA ACETIVORANS HYDROLASE IGFBP PROTEASE METALLOPROTEASE HYDROXAMATE INHICANCER METZINCIN
Ref.: SUBSTRATE SPECIFICITY OF A METALLOPROTEASE OF THE P FAMILY REVEALED BY AN INHIBITOR AND A PRODUCT COMPL ARCH.BIOCHEM.BIOPHYS. V. 457 57 2007
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 16 families.
1 2J83 ic50 = 61 uM BAT C23 H31 N3 O4 S2 CC(C)C[C@H....
2 3LUM - ARG VAL n/a n/a
3 3LUN - ARG VAL n/a n/a
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 13 families.
1 2J83 ic50 = 61 uM BAT C23 H31 N3 O4 S2 CC(C)C[C@H....
2 3LUM - ARG VAL n/a n/a
3 3LUN - ARG VAL n/a n/a
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 2J83 ic50 = 61 uM BAT C23 H31 N3 O4 S2 CC(C)C[C@H....
2 3LUM - ARG VAL n/a n/a
3 3LUN - ARG VAL n/a n/a
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: ARG VAL; Similar ligands found: 21
No: Ligand ECFP6 Tc MDL keys Tc
1 ARG VAL 1 1
2 ARG GLU 0.589286 0.886364
3 ARG ASP 0.571429 0.866667
4 AAR 0.555556 0.785714
5 GLU VAL 0.54 0.704545
6 LYS ARG HIS ARG MLY VAL LEU ARG ASP ASN 0.533333 0.711538
7 ACE LYS ARG ARG LYS SEP VAL 0.531646 0.75
8 ALA ARG 0.509091 0.952381
9 ARG 0.5 0.744186
10 DAR 0.5 0.744186
11 BEZ NLE LYS ARG OAR 0.46875 0.837209
12 ARG ASP ARG ALA ALA LYS LEU 0.448718 0.913043
13 ARG ARG ARG ARG ARG ARG ARG ARG 0.447761 0.822222
14 ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG 0.447761 0.822222
15 ARG GLY THR 0.447761 0.833333
16 PRO ALA ALA LYS ARG VAL LYS LEU ASP 0.447368 0.888889
17 ILE VAL 0.442308 0.636364
18 PRO SER ARG VAL 0.435897 0.763636
19 THR ALA ARG M3L SER THR 0.413333 0.694915
20 LYS ARG ARG LYS SEP VAL 0.409639 0.75
21 ARG ARG ARG GLU THR GLN VAL 0.409639 0.823529
Similar Ligands (3D)
Ligand no: 1; Ligand: ARG VAL; Similar ligands found: 1
No: Ligand Similarity coefficient
1 HTF 0.8880
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2J83; Ligand: BAT; 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: 2j83.bio1) has 22 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 2J83; Ligand: BAT; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 2j83.bio1) has 13 residues
No: Leader PDB Ligand Sequence Similarity
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