Receptor
PDB id Resolution Class Description Source Keywords
3LIN 1.96 Å EC: 3.-.-.- CRYSTAL STRUCTURE OF HTLV PROTEASE COMPLEXED WITH THE INHIBI 10562 HUMAN T-LYMPHOTROPIC VIRUS 1 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
E13 B:117;
C:117;
E:117;
H:117;
I:117;
L:117;
 Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
 none;
none;
none;
none;
none;
none;
 submit data
711.911 C37 H53 N5 O7 S CC1([...
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: E13; Similar ligands found: 15
No: Ligand ECFP6 Tc MDL keys Tc
1 E13 1 1
2 E14 0.646552 0.915493
3 E15 0.615385 0.887324
4 KNJ 0.454545 0.795181
5 K95 0.45 0.844156
6 K57 0.444444 0.863014
7 JE2 0.439394 0.876712
8 8V9 0.4375 0.833333
9 JZP 0.435714 0.780488
10 8VO 0.435374 0.822785
11 JZQ 0.432624 0.780488
12 8Z0 0.425806 0.814815
13 006 0.425532 0.820513
14 8VF 0.411765 0.77381
15 8VC 0.401316 0.814815
Similar Ligands (3D)
Ligand no: 1; Ligand: E13; 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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