scPDB - 2brc entry

Protein Data Bank Entry:

PDB ID : 2brc

Resolution :1.600 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
A	100 %

Ligand binding site composition:

B-Factor:	14.949
Number of residues:	32
Including
Standard Amino Acids:	31
Non Standard Amino Acids:	0
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.176	455.625

% Hydrophobic	% Polar
52.59	47.41
According to VolSite

Ligand :

HET Code:	CT5
Formula:	C20H20N2O4
Molecular weight:	352.384 g/mol
DrugBank ID:	DB07594
Buried Surface Area:	55.73 %
Polar Surface area:	87.6 Å2

Number of
H-Bond Acceptors:	5
H-Bond Donors:	3
Rings:	4
Aromatic rings:	3
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	3

Mass center Coordinates

X	Y	Z
16.7479	-3.56523	-5.18431

Binding mode :

What is Poseview ?

2D View
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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
C17	CB	ASN- 37	4.35	0	Hydrophobic	false
C12	CB	ASN- 37	4.23	0	Hydrophobic	false
C14	CB	ASN- 37	3.99	0	Hydrophobic	false
C13	CB	ASN- 37	3.61	0	Hydrophobic	false
C17	CB	ASP- 40	4.01	0	Hydrophobic	false
C9	CB	ALA- 41	3.94	0	Hydrophobic	false
O24	OD2	ASP- 79	3.22	125.4	H-Bond (Ligand Donor)	false
O24	OD1	ASP- 79	2.55	169.83	H-Bond (Ligand Donor)	false
C7	CG2	ILE- 82	3.46	0	Hydrophobic	false
N5	O	GLY- 83	2.9	141.88	H-Bond (Ligand Donor)	false
C7	CG	MET- 84	4.41	0	Hydrophobic	false
C10	CE	MET- 84	3.63	0	Hydrophobic	false
C27	CD2	LEU- 93	3.7	0	Hydrophobic	false
C26	CD1	PHE- 124	3.39	0	Hydrophobic	false
C27	CB	PHE- 124	3.91	0	Hydrophobic	false
C11	CG2	THR- 171	4.26	0	Hydrophobic	false
C9	CB	THR- 171	4.03	0	Hydrophobic	false
C13	CD1	LEU- 173	3.76	0	Hydrophobic	false