scPDB - 3wsj entry

Protein Data Bank Entry:

PDB ID : 3wsj

Resolution :2.400 Å

Experimental Method : X-ray

Deposition Date : 2014-03-14

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Protease
ID:	Q82134_9DELA
AC:	Q82134
Organism:	Human T-lymphotropic virus 1
Reign:	Viruses
TaxID:	11908
EC Number:	/

Chains:

Chain Name:	Percentage of Residues within binding site
A	57 %
B	43 %

Ligand binding site composition:

B-Factor:	49.005
Number of residues:	43
Including
Standard Amino Acids:	42
Non Standard Amino Acids:	0
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.040	1154.250

% Hydrophobic	% Polar
43.27	56.73
According to VolSite

Ligand :

HET Code:	MK1
Formula:	C36H48N5O4
Molecular weight:	614.797 g/mol
DrugBank ID:	DB00224
Buried Surface Area:	55.73 %
Polar Surface area:	119.23 Å2

Number of
H-Bond Acceptors:	6
H-Bond Donors:	5
Rings:	5
Aromatic rings:	3
Anionic atoms:	0
Cationic atoms:	1
Rule of Five Violation:	1
Rotatable Bonds:	12

Mass center Coordinates

X	Y	Z
39.3556	0.605111	24.8382

Binding mode :

What is Poseview ?

2D View
3D View

Image generated by PoseView

Protein

Binding Site

Ligand

Interaction pattern

hydrophobic (CA)

aromatic (CZ)

hydrogen bond acceptor (O)

hydrogen bond acceptor/donor (OG)

hydrogen bond donor (N)

positively ionized (NZ)

negatively ionized (OD1)

metal (ZN)

Legend:

Represent the protein/ligand binding mode, centered on the ligand
Dashed lines represents hydrogen bonds and metal interactions
Green residue labels for amino acids with hydrophobic contacts (green lines) to the ligand

Image generated using PoseView by BioSolveIT

Ligand	Protein		Interaction
Atom	Atom	Residue	Distance (Å)	Angle (°)	Type
C32	CD2	LEU- 30	4.39	0	Hydrophobic	false
C15	CD2	LEU- 30	4.14	0	Hydrophobic	false
C20	CD2	LEU- 30	3.52	0	Hydrophobic	false
O2	OD1	ASP- 32	3.29	154.27	H-Bond (Ligand Donor)	false
O2	OD2	ASP- 32	3.13	148.25	H-Bond (Ligand Donor)	false
O2	OD2	ASP- 32	2.58	153.02	H-Bond (Protein Donor)	false
N4	O	GLY- 34	3.13	164.61	H-Bond (Ligand Donor)	false
C6	CB	ALA- 35	4.32	0	Hydrophobic	false
C7	CB	ALA- 35	3.72	0	Hydrophobic	false
C28	CB	ALA- 35	3.99	0	Hydrophobic	false
O4	N	ASP- 36	3.39	154.52	H-Bond (Protein Donor)	false
O4	OD2	ASP- 36	3.08	134.82	H-Bond (Ligand Donor)	false
C24	CB	ASP- 36	4.08	0	Hydrophobic	false
C26	CB	MET- 37	4.37	0	Hydrophobic	false
C7	CG2	VAL- 39	4.41	0	Hydrophobic	false
C27	CG2	VAL- 39	3.35	0	Hydrophobic	false
C5	CG1	VAL- 56	3.66	0	Hydrophobic	false
C6	CD1	LEU- 91	4.09	0	Hydrophobic	false
C26	CD1	LEU- 91	3.52	0	Hydrophobic	false
C14	CZ3	TRP- 98	4.42	0	Hydrophobic	false
C16	CH2	TRP- 98	3.47	0	Hydrophobic	false
C36	CD2	TRP- 98	3.41	0	Hydrophobic	false
C36	CB	TRP- 98	3.89	0	Hydrophobic	false
C7	CD1	ILE- 100	4.48	0	Hydrophobic	false
C14	CD1	ILE- 100	3.79	0	Hydrophobic	false
C28	CD1	ILE- 100	4.01	0	Hydrophobic	false
C36	CG1	ILE- 100	4.11	0	Hydrophobic	false
N2	O	HOH- 308	2.58	161.87	H-Bond (Ligand Donor)	false