Receptor
PDB id Resolution Class Description Source Keywords
1BKC 2 Å EC: 3.4.24.86 CATALYTIC DOMAIN OF TNF-ALPHA CONVERTING ENZYME (TACE) HOMO SAPIENS ZN-ENDOPEPTIDASE HYDROLASE TNF-ALPHA
Ref.: CRYSTAL STRUCTURE OF THE CATALYTIC DOMAIN OF HUMAN NECROSIS FACTOR-ALPHA-CONVERTING ENZYME. PROC.NATL.ACAD.SCI.USA V. 95 3408 1998
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
INN A:2;
C:2;
E:2;
I:2;
 Valid;
Valid;
Valid;
Valid;
 none;
none;
none;
none;
 submit data
415.528 C19 H37 N5 O5 CC(C)...
ZN A:1;
C:1;
E:1;
I:1;
 Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
 none;
none;
none;
none;
 submit data
65.409 Zn [Zn+2...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1BKC 2 Å EC: 3.4.24.86 CATALYTIC DOMAIN OF TNF-ALPHA CONVERTING ENZYME (TACE) HOMO SAPIENS ZN-ENDOPEPTIDASE HYDROLASE TNF-ALPHA
Ref.: CRYSTAL STRUCTURE OF THE CATALYTIC DOMAIN OF HUMAN NECROSIS FACTOR-ALPHA-CONVERTING ENZYME. PROC.NATL.ACAD.SCI.USA V. 95 3408 1998
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 1BKC - INN C19 H37 N5 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 2 families.
1 1BKC - INN C19 H37 N5 O5 CC(C)C[C@H....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 1BKC - INN C19 H37 N5 O5 CC(C)C[C@H....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: INN; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 INN 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: INN; 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 : 1BKC; Ligand: INN; Similar sites found with APoc: 10
This union binding pocket(no: 1) in the query (biounit: 1bkc.bio2) has 17 residues
No: Leader PDB Ligand Sequence Similarity
1 2TCL RO4 7.69231
2 1ZVX FIN 7.97546
3 1MMQ RRS 16.4706
4 2W14 WR2 35.6436
5 3Q2H QHF 39.0625
6 3Q2H QHF 39.0625
7 1ATL 0QI 39.604
8 1ATL 0QI 39.604
9 4DD8 BAT 42.7885
10 3HY9 098 43.8914
Pocket No.: 2; Query (leader) PDB : 1BKC; Ligand: INN; Similar sites found with APoc: 6
This union binding pocket(no: 2) in the query (biounit: 1bkc.bio4) has 18 residues
No: Leader PDB Ligand Sequence Similarity
1 1FBL HTA 7.42188
2 1YP1 LYS ASN LEU 22.7723
3 2W14 WR2 35.6436
4 3Q2H QHF 39.0625
5 1ATL 0QI 39.604
6 4DD8 BAT 42.7885
Pocket No.: 3; Query (leader) PDB : 1BKC; Ligand: INN; Similar sites found with APoc: 8
This union binding pocket(no: 3) in the query (biounit: 1bkc.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
1 1FBL HTA 7.42188
2 1RM8 BAT 8.28402
3 1YP1 LYS ASN LEU 22.7723
4 2W14 WR2 35.6436
5 3Q2H QHF 39.0625
6 1ATL 0QI 39.604
7 4DD8 BAT 42.7885
8 4DD8 BAT 42.7885
Pocket No.: 4; Query (leader) PDB : 1BKC; Ligand: INN; Similar sites found with APoc: 8
This union binding pocket(no: 4) in the query (biounit: 1bkc.bio3) has 17 residues
No: Leader PDB Ligand Sequence Similarity
1 1FBL HTA 7.42188
2 2TCL RO4 7.69231
3 1RM8 BAT 8.28402
4 1YP1 LYS ASN LEU 22.7723
5 2W14 WR2 35.6436
6 1ATL 0QI 39.604
7 4DD8 BAT 42.7885
8 4DD8 BAT 42.7885
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