Receptor
PDB id Resolution Class Description Source Keywords
3SM1 1.5 Å NON-ENZYME: OTHER THE CRYSTAL STRUCTURE OF XMRV PROTEASE COMPLEXED WITH PEPSTA DG-75 MURINE LEUKEMIA VIRUS BETA SHEET DIMER PROTEASE PEPSTAIN A VIRUS HYDROLASE-HYINHIBITOR COMPLEX
Ref.: STRUCTURAL AND BIOCHEMICAL CHARACTERIZATION OF THE COMPLEXES OF XENOTROPIC MURINE LEUKEMIA VIRUS-RELAT PROTEASE. FEBS J. V. 278 4413 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
FMT B:202;
B:201;
 Invalid;
Invalid;
 none;
none;
 submit data
46.025 C H2 O2 C(=O)...
IVA VAL VAL STA ALA STA J:1;
M:1;
 Valid;
Valid;
 none;
none;
 Ki = 1442 nM
696.992 n/a O=C(N...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3SM2 1.75 Å NON-ENZYME: OTHER THE CRYSTAL STRUCTURE OF XMRV PROTEASE COMPLEXED WITH AMPREN DG-75 MURINE LEUKEMIA VIRUS BETA-SHEET PROTEASE AMPRENAVIR VIRUS HYDROLASE-HYDROLASEINHIBITOR COMPLEX
Ref.: STRUCTURAL AND BIOCHEMICAL CHARACTERIZATION OF THE COMPLEXES OF XENOTROPIC MURINE LEUKEMIA VIRUS-RELAT PROTEASE. FEBS J. V. 278 4413 2011
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1610 families.
1 4EXH Ki = 712 nM ACE VAL VAL STA ALA STA n/a n/a
2 3SLZ Ki = 102 nM 3TL C50 H64 N6 O10 C[C@@H](C(....
3 3SM2 Ki = 0.2 nM 478 C25 H35 N3 O6 S CC(C)C[N@]....
4 3SM1 Ki = 1442 nM IVA VAL VAL STA ALA STA n/a n/a
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1331 families.
1 4EXH Ki = 712 nM ACE VAL VAL STA ALA STA n/a n/a
2 3SLZ Ki = 102 nM 3TL C50 H64 N6 O10 C[C@@H](C(....
3 3SM2 Ki = 0.2 nM 478 C25 H35 N3 O6 S CC(C)C[N@]....
4 3SM1 Ki = 1442 nM IVA VAL VAL STA ALA STA n/a n/a
50% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1144 families.
1 4EXH Ki = 712 nM ACE VAL VAL STA ALA STA n/a n/a
2 3SLZ Ki = 102 nM 3TL C50 H64 N6 O10 C[C@@H](C(....
3 3SM2 Ki = 0.2 nM 478 C25 H35 N3 O6 S CC(C)C[N@]....
4 3SM1 Ki = 1442 nM IVA VAL VAL STA ALA STA n/a n/a
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: IVA VAL VAL STA ALA STA; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 IVA VAL VAL STA ALA STA 1 1
2 ASN VAL 0.463415 0.65625
3 VAL VAL VAL ALA 0.444444 0.88
4 GLN VAL 0.422222 0.677419
Similar Ligands (3D)
Ligand no: 1; Ligand: IVA VAL VAL STA ALA STA; Similar ligands found: 1
No: Ligand Similarity coefficient
1 5FE 0.8660
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3SM2; Ligand: 478; Similar sites found with APoc: 8
This union binding pocket(no: 1) in the query (biounit: 3sm2.bio1) has 38 residues
No: Leader PDB Ligand Sequence Similarity
1 1BAI 0Q4 29.8387
2 6FIV 3TL 37.1681
3 3GGU 017 44.4444
4 3U7S 017 44.4444
5 3U7S 017 44.4444
6 2O4N TPV 45.4545
7 2AZC 3TL 46.4646
8 6O5X 0Q4 48.4848
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