scPDB - 4hus entry

Protein Data Bank Entry:

PDB ID : 4hus

Resolution :2.360 Å

Experimental Method : X-ray

Deposition Date : 2012-11-03

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Virginiamycin A acetyltransferase
ID:	VATA_STAAU
AC:	P26839
Organism:	Staphylococcus aureus
Reign:	Bacteria
TaxID:	1280
EC Number:	2.3.1

Chains:

Chain Name:	Percentage of Residues within binding site
A	34 %
C	66 %

Ligand binding site composition:

B-Factor:	35.681
Number of residues:	29
Including
Standard Amino Acids:	29
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.952	330.750

% Hydrophobic	% Polar
59.18	40.82
According to VolSite

Ligand :

HET Code:	VIR
Formula:	C28H35N3O7
Molecular weight:	525.593 g/mol
DrugBank ID:	DB01669
Buried Surface Area:	54.32 %
Polar Surface area:	139.04 Å2

Number of
H-Bond Acceptors:	7
H-Bond Donors:	2
Rings:	3
Aromatic rings:	1
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	1
Rotatable Bonds:	1

Mass center Coordinates

X	Y	Z
33.3795	15.9768	-0.827868

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
C13	CD1	LEU- 23	3.81	0	Hydrophobic	false
C16	CD1	LEU- 23	3.65	0	Hydrophobic	false
O18	OH	TYR- 42	2.8	172.6	H-Bond (Protein Donor)	false
C16	CE1	TYR- 42	3.96	0	Hydrophobic	false
C16	CB	ASP- 44	3.92	0	Hydrophobic	false
C21	CE1	TYR- 57	4.32	0	Hydrophobic	false
C3	CE2	TYR- 59	3.25	0	Hydrophobic	false
C31	CG1	VAL- 61	4.15	0	Hydrophobic	false
C34	CG2	VAL- 61	3.95	0	Hydrophobic	false
C35	CG2	VAL- 61	4.45	0	Hydrophobic	false
C33	CG1	VAL- 61	3.78	0	Hydrophobic	false
C31	CG1	ILE- 62	4.02	0	Hydrophobic	false
C22	CB	PRO- 95	4.35	0	Hydrophobic	false
C13	CD1	LEU- 98	4.43	0	Hydrophobic	false
C22	CD1	LEU- 98	4.22	0	Hydrophobic	false
C32	SD	MET- 107	3.74	0	Hydrophobic	false
C31	CD2	LEU- 110	4.46	0	Hydrophobic	false
C31	CD1	LEU- 113	4.14	0	Hydrophobic	false