scPDB - 2vwc entry

Protein Data Bank Entry:

PDB ID : 2vwc

Resolution :2.400 Å

Experimental Method : X-ray

Deposition Date : 2008-06-20

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:	31.618
Number of residues:	34
Including
Standard Amino Acids:	32
Non Standard Amino Acids:	0
Water Molecules:	2
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.885	445.500

% Hydrophobic	% Polar
52.27	47.73
According to VolSite

Ligand :

HET Code:	BC2
Formula:	C30H42N2O8
Molecular weight:	558.663 g/mol
DrugBank ID:	-
Buried Surface Area:	56.45 %
Polar Surface area:	143.24 Å2

Number of
H-Bond Acceptors:	8
H-Bond Donors:	2
Rings:	2
Aromatic rings:	0
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	1
Rotatable Bonds:	5

Mass center Coordinates

X	Y	Z
-22.8377	34.3624	-5.05455

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
C30	CB	ASN- 37	4.01	0	Hydrophobic	false
C15	CB	ASN- 37	4.26	0	Hydrophobic	false
C29	CB	ALA- 41	3.7	0	Hydrophobic	false
O28	NZ	LYS- 44	3	123.38	H-Bond (Protein Donor)	false
C40	CG2	ILE- 82	4.46	0	Hydrophobic	false
C29	CG2	ILE- 82	3.42	0	Hydrophobic	false
C16	SD	MET- 84	4.39	0	Hydrophobic	false
C35	CE	MET- 84	4.16	0	Hydrophobic	false
C27	CG	MET- 84	4.05	0	Hydrophobic	false
C15	CE	MET- 84	4.29	0	Hydrophobic	false
C27	CB	GLU- 88	4.09	0	Hydrophobic	false
C25	CB	ASN- 92	4.15	0	Hydrophobic	false
C27	CB	ASN- 92	3.77	0	Hydrophobic	false
C36	CD2	LEU- 93	4.4	0	Hydrophobic	false
C35	CD2	LEU- 93	4.22	0	Hydrophobic	false
C36	CD	LYS- 98	3.95	0	Hydrophobic	false
O37	N	PHE- 124	2.79	154.56	H-Bond (Protein Donor)	false
C36	CB	PHE- 124	4.24	0	Hydrophobic	false
C35	CD1	PHE- 124	3.4	0	Hydrophobic	false
C36	CE1	TYR- 125	4.34	0	Hydrophobic	false
C35	CD1	LEU- 173	4.43	0	Hydrophobic	false
N34	O	HOH- 2053	2.91	165.28	H-Bond (Ligand Donor)	false