Receptor
PDB id Resolution Class Description Source Keywords
3slz 1.4 Å NON-ENZYME: OTHER THE CRYSTAL STRUCTURE OF XMRV PROTEASE COMPLEXED WITH TL-3 DG-75 MURINE LEUKEMIA VIRUS BETA SHEET AND DIMER PROTEASE PEPTIDE INHIBITOR TL-3 PEPSVIRUS HYDROLASE-HYDROLASE INHIBITOR 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
3TL A:126;
 Valid;
 none;
 Ki = 102 nM
909.077 C50 H64 N6 O10 C[C@@...
FMT A:127;
A:128;
B:126;
B:127;
B:128;
B:129;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
none;
 submit data
46.025 C H2 O2 C(=O)...
NA B:130;
 Part of Protein;
 none;
 submit data
22.99 Na [Na+]
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: 3TL; Similar ligands found: 14
No: Ligand ECFP6 Tc MDL keys Tc
1 3TL 1 1
2 BBL 0.521739 0.673913
3 PHP 0.506173 0.781818
4 ZAF 0.505882 0.759259
5 A79 0.483146 0.7
6 A76 0.483146 0.7
7 A77 0.483146 0.7
8 PHQ DTH 0.472973 0.666667
9 RUN 0.465347 0.754386
10 AGF 0.460674 0.694915
11 0P1 0.447917 0.77193
12 BAY 0.441176 0.640625
13 2Z4 0.435897 0.758621
14 AI 0.411215 0.65625
Similar Ligands (3D)
Ligand no: 1; Ligand: 3TL; 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 : 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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