scPDB - 1wuw entry

Protein Data Bank Entry:

PDB ID : 1wuw

Resolution :1.900 Å

Experimental Method : X-ray

Deposition Date : 2004-12-09

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Beta-hordothionin
ID:	THNB_HORVU
AC:	P21742
Organism:	Hordeum vulgare
Reign:	Eukaryota
TaxID:	4513
EC Number:	/

Chains:

Chain Name:	Percentage of Residues within binding site
A	67 %
B	33 %

Ligand binding site composition:

B-Factor:	20.078
Number of residues:	20
Including
Standard Amino Acids:	18
Non Standard Amino Acids:	1
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.168	364.500

% Hydrophobic	% Polar
36.11	63.89
According to VolSite

Ligand :

HET Code:	TSU
Formula:	C7H7O3S
Molecular weight:	171.194 g/mol
DrugBank ID:	DB03120
Buried Surface Area:	58.55 %
Polar Surface area:	65.58 Å2

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

Mass center Coordinates

X	Y	Z
53.2965	32.1935	10.5436

Binding mode :

What is Poseview ?

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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
C7	CB	LEU- 8	4.17	0	Hydrophobic	false
C5	CB	LEU- 8	3.7	0	Hydrophobic	false
C3	CB	CYS- 12	4.13	0	Hydrophobic	false
O1	NH1	ARG- 30	3.08	135.3	H-Bond (Protein Donor)	false
C7	CD	ARG- 80	3.37	0	Hydrophobic	false