scPDB - 4as9 entry

Protein Data Bank Entry:

PDB ID : 4as9

Resolution :2.710 Å

Experimental Method : X-ray

Deposition Date : 2012-04-30

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:	30.536
Number of residues:	34
Including
Standard Amino Acids:	32
Non Standard Amino Acids:	0
Water Molecules:	2
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.118	523.125

% Hydrophobic	% Polar
53.55	46.45
According to VolSite

Ligand :

HET Code:	4QS
Formula:	C30H42N2O9
Molecular weight:	574.662 g/mol
DrugBank ID:	-
Buried Surface Area:	58.09 %
Polar Surface area:	163.47 Å2

Number of
H-Bond Acceptors:	9
H-Bond Donors:	3
Rings:	2
Aromatic rings:	0
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	2
Rotatable Bonds:	5

Mass center Coordinates

X	Y	Z
-23.0712	34.5521	-5.00241

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
CAH	CB	ASN- 37	4.22	0	Hydrophobic	false
CBO	CB	ASN- 37	3.97	0	Hydrophobic	false
OAL	OD2	ASP- 40	3.08	171.02	H-Bond (Protein Donor)	false
CAH	CB	ASP- 40	4.15	0	Hydrophobic	false
CAE	CB	ALA- 41	3.72	0	Hydrophobic	false
OAV	NZ	LYS- 44	3.37	154.96	H-Bond (Protein Donor)	false
CAE	CD	LYS- 44	3.55	0	Hydrophobic	false
CAE	CG2	ILE- 82	3.9	0	Hydrophobic	false
CAB	CE	MET- 84	3.88	0	Hydrophobic	false
CAC	CG	MET- 84	3.74	0	Hydrophobic	false
CAC	CB	GLU- 88	3.78	0	Hydrophobic	false
CAG	CB	ASN- 92	3.72	0	Hydrophobic	false
OAX	ND2	ASN- 92	2.54	122.72	H-Bond (Protein Donor)	false
CAD	CD	LYS- 98	4.35	0	Hydrophobic	false
NAU	O	GLY- 121	3.09	133.24	H-Bond (Ligand Donor)	false
CAB	CD1	PHE- 124	3.68	0	Hydrophobic	false
CAD	CB	PHE- 124	4	0	Hydrophobic	false
OAK	N	PHE- 124	2.91	159.11	H-Bond (Protein Donor)	false
CAD	CE2	TYR- 125	3.75	0	Hydrophobic	false
CAB	CD2	LEU- 173	3.84	0	Hydrophobic	false
OAJ	O	HOH- 2033	2.96	179.94	H-Bond (Protein Donor)	false