scPDB - 2bre entry

Protein Data Bank Entry:

PDB ID : 2bre

Resolution :2.000 Å

Experimental Method : X-ray

Deposition Date : 2005-05-04

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	ATP-dependent molecular chaperone HSP82
ID:	HSP82_YEAST
AC:	P02829
Organism:	Saccharomyces cerevisiae
Reign:	Eukaryota
TaxID:	559292
EC Number:	/

Chains:

Chain Name:	Percentage of Residues within binding site
B	100 %

Ligand binding site composition:

B-Factor:	21.646
Number of residues:	33
Including
Standard Amino Acids:	32
Non Standard Amino Acids:	0
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.706	502.875

% Hydrophobic	% Polar
46.31	53.69
According to VolSite

Ligand :

HET Code:	KJ2
Formula:	C18H19ClN3O3
Molecular weight:	360.815 g/mol
DrugBank ID:	DB08045
Buried Surface Area:	56.35 %
Polar Surface area:	106.01 Å2

Number of
H-Bond Acceptors:	4
H-Bond Donors:	4
Rings:	3
Aromatic rings:	3
Anionic atoms:	0
Cationic atoms:	1
Rule of Five Violation:	0
Rotatable Bonds:	6

Mass center Coordinates

X	Y	Z
25.9876	-23.3162	17.0527

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
CL9	CB	ASN- 37	4.43	0	Hydrophobic	false
C1	CB	ASN- 37	3.61	0	Hydrophobic	false
C17	CB	ASP- 40	3.43	0	Hydrophobic	false
C4	CB	ALA- 41	3.89	0	Hydrophobic	false
C16	CB	ALA- 41	4.01	0	Hydrophobic	false
O7	OD2	ASP- 79	3.36	120.88	H-Bond (Ligand Donor)	false
O7	OD1	ASP- 79	2.62	168.12	H-Bond (Ligand Donor)	false
C6	CE	MET- 84	3.59	0	Hydrophobic	false
C5	CE	MET- 84	3.7	0	Hydrophobic	false
CL9	CD2	LEU- 93	3.88	0	Hydrophobic	false
N25	O	GLY- 121	3.49	145.87	H-Bond (Ligand Donor)	false
CL9	CD1	PHE- 124	3.37	0	Hydrophobic	false
C3	CG2	THR- 171	4.33	0	Hydrophobic	false
C4	CB	THR- 171	4.14	0	Hydrophobic	false
C1	CD1	LEU- 173	3.84	0	Hydrophobic	false