Receptor
PDB id Resolution Class Description Source Keywords
3LIY 1.86 Å EC: 3.-.-.- CRYSTAL STRUCTURE OF HTLV PROTEASE COMPLEXED WITH STATINE-CO PEPTIDE INHIBITOR HUMAN T-LYMPHOTROPIC VIRUS 1 STATINE HYDROLASE HYDROLASE-HYDROLASE INHIBITOR COMPLEX
Ref.: CRYSTAL STRUCTURES OF INHIBITOR COMPLEXES OF HUMAN LEUKEMIA VIRUS (HTLV-1) PROTEASE. J.MOL.BIOL. V. 401 626 2010
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ACE ALA PRO GLN VAL STA VAL MET HIS PRO I:402;
J:402;
K:402;
 Valid;
Valid;
Valid;
 none;
none;
none;
 submit data
1034.27 n/a S(CCC...
PEG A:117;
C:117;
E:117;
 Invalid;
Invalid;
Invalid;
 none;
none;
none;
 submit data
106.12 C4 H10 O3 C(COC...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3WSJ 2.4 Å EC: 3.-.-.- HTLV-1 PROTEASE IN COMPLEX WITH THE HIV-1 PROTEASE INHIBITOR HUMAN T-LYMPHOTROPIC VIRUS 1 RETROVIRAL PROTEASE HYDROLASE-HYDROLASE INHIBITOR COMPLEX
Ref.: STRUCTURAL BASIS FOR HTLV-1 PROTEASE INHIBITION BY PROTEASE INHIBITOR INDINAVIR. J.MED.CHEM. V. 57 6266 2014
Members (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 312 families.
1 3LIT - E15 C35 H51 N5 O5 S C[C@H](C(C....
2 3WSJ Ki = 35 uM MK1 C36 H47 N5 O4 CC(C)(C)NC....
3 3LIQ - E14 C34 H49 N5 O5 S CC(C)CNC(=....
4 3LIN - E13 C37 H53 N5 O7 S CC1([C@H](....
5 3LIY - ACE ALA PRO GLN VAL STA VAL MET HIS PRO n/a n/a
70% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 261 families.
1 3LIT - E15 C35 H51 N5 O5 S C[C@H](C(C....
2 3WSJ Ki = 35 uM MK1 C36 H47 N5 O4 CC(C)(C)NC....
3 3LIQ - E14 C34 H49 N5 O5 S CC(C)CNC(=....
4 3LIN - E13 C37 H53 N5 O7 S CC1([C@H](....
5 3LIY - ACE ALA PRO GLN VAL STA VAL MET HIS PRO n/a n/a
50% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 214 families.
1 3LIT - E15 C35 H51 N5 O5 S C[C@H](C(C....
2 3WSJ Ki = 35 uM MK1 C36 H47 N5 O4 CC(C)(C)NC....
3 3LIQ - E14 C34 H49 N5 O5 S CC(C)CNC(=....
4 3LIN - E13 C37 H53 N5 O7 S CC1([C@H](....
5 3LIY - ACE ALA PRO GLN VAL STA VAL MET HIS PRO n/a n/a
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: ACE ALA PRO GLN VAL STA VAL MET HIS PRO; Similar ligands found: 36
No: Ligand ECFP6 Tc MDL keys Tc
1 ACE ALA PRO GLN VAL STA VAL MET HIS PRO 1 1
2 ACE CYS HIS PRO GLN ASN THR NH2 0.516779 0.898551
3 PHE SER HIS PRO GLN ASN THR 0.503145 0.833333
4 BOC HIS PRO PHE HIS STA LEU PHE 0.487654 0.826667
5 PHE CYS HIS PRO GLN ASN THR NH2 0.484472 0.84507
6 MET HIS PRO ALA GLN THR SER GLN TRP 0.472222 0.90411
7 ASN TRP SER HIS PRO GLN PHE GLU LYS 0.466667 0.763889
8 THR PRO GLN ASP LEU ASN THR MET LEU 0.464968 0.926471
9 SER ARG ASP HIS SER ARG THR PRO MET 0.457143 0.88
10 BOC HIS PRO PHE HIS LOV ILE HIS 0.454023 0.776316
11 BOC HIS PRO PHE ALA LOV ILE HIS 0.446328 0.776316
12 SER HIS PRO ARG PRO ILE ARG VAL 0.437126 0.802632
13 ACE CYS HIS PRO GLN GLY PRO PRO CYS NH2 0.436364 0.811594
14 ARG ILE ILE PRO ARG HIS LEU GLN LEU 0.433526 0.773333
15 PRO HIS PRO PHE HIS STA VAL ILE HIS LYS 0.432927 0.763889
16 ASN LEU VAL PRO MET VAL ALA THR VAL 0.43125 0.911765
17 ACE GLU LEU LEU MET VAL PRO ASP MET TYR 0.430303 0.84507
18 ASN LEU VAL PRO MET VAL ALA VAL VAL 0.429487 0.852941
19 ILE MET ASP GLN VAL PRO PHE SER VAL 0.427746 0.847222
20 ASN LEU VAL PRO GLN VAL ALA THR VAL 0.427673 0.852941
21 SER ASN TRP SER HIS PRO GLN PHE GLU LYS 0.423913 0.77027
22 ASN LEU VAL PRO MET VAL ALA ALA VAL 0.420382 0.852941
23 DHI PRO PHE HIS LEU LEU VAL TYR 0.418079 0.794521
24 ILE LEU LYS GLU PRO VAL HIS GLY VAL 0.417143 0.814286
25 THR PRO TYR ASP ILE ASN GLN MET LEU 0.417143 0.888889
26 ALA PRO SER PTR VAL ASN VAL GLN ASN 0.416667 0.75
27 TYR PRO ASN VAL ASN ILE HIS ASN PHE 0.414773 0.837838
28 ALA TRP ARG HIS PRO GLN PHE GLY GLY 0.412698 0.692308
29 PTR VAL PRO MET LEU 0.411392 0.74359
30 ARG PRO GLN VAL PRO LEU ARG PRO MET 0.410714 0.797297
31 LYS PRO ILE VAL VAL LEU HIS GLY TYR 0.40884 0.797297
32 ACE MET GLN SER SEP PRO LEU NH2 0.408805 0.779221
33 PHE ASN PHE PRO GLN ILE THR 0.404908 0.805556
34 ACE PRO LEU HIS SER TPO MET NH2 0.403614 0.857143
35 MET CYS PRO ARG MET THR ALA VAL MET 0.401163 0.837838
36 TYR MET PHE PRO ASN ALA PRO TYR LEU 0.4 0.890411
Similar Ligands (3D)
Ligand no: 1; Ligand: ACE ALA PRO GLN VAL STA VAL MET HIS PRO; 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 : 3WSJ; Ligand: MK1; Similar sites found with APoc: 18
This union binding pocket(no: 1) in the query (biounit: 3wsj.bio1) has 32 residues
No: Leader PDB Ligand Sequence Similarity
1 3KA2 2NC 17.2414
2 4YHQ G10 18.1818
3 2O4N TPV 19.1919
4 3GGU 017 20.202
5 3U7S 017 20.202
6 3MWS 017 20.202
7 3U7S 017 20.202
8 2FXD DR7 20.202
9 6C8X BVR 20.202
10 3S43 478 20.202
11 2P3B 3TL 20.202
12 3HBO 2NC 20.202
13 3HBO 2NC 20.202
14 1BDQ IM1 20.202
15 2AZC 3TL 20.202
16 2AZC 3TL 20.202
17 2P3C 3TL 20.202
18 1IDA 0PO 30.303
Pocket No.: 2; Query (leader) PDB : 3WSJ; Ligand: MK1; Similar sites found with APoc: 17
This union binding pocket(no: 2) in the query (biounit: 3wsj.bio2) has 32 residues
No: Leader PDB Ligand Sequence Similarity
1 3KA2 2NC 17.2414
2 4YHQ G10 18.1818
3 2O4N TPV 19.1919
4 6P9B 478 19.1919
5 3GGU 017 20.202
6 3U7S 017 20.202
7 3MWS 017 20.202
8 3U7S 017 20.202
9 2FXD DR7 20.202
10 3S43 478 20.202
11 2P3B 3TL 20.202
12 3HBO 2NC 20.202
13 3HBO 2NC 20.202
14 1BDQ IM1 20.202
15 2AZC 3TL 20.202
16 2AZC 3TL 20.202
17 1IDA 0PO 30.303
Pocket No.: 3; Query (leader) PDB : 3WSJ; Ligand: MK1; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 3wsj.bio2) has 32 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 3WSJ; Ligand: MK1; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 3wsj.bio2) has 32 residues
No: Leader PDB Ligand Sequence Similarity
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