scPDB - 4hur entry

Protein Data Bank Entry:

PDB ID : 4hur

Resolution :2.150 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	38 %
C	62 %

Ligand binding site composition:

B-Factor:	41.849
Number of residues:	48
Including
Standard Amino Acids:	47
Non Standard Amino Acids:	0
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.960	1555.875

% Hydrophobic	% Polar
37.96	62.04
According to VolSite

Ligand :

HET Code:	ACO
Formula:	C23H34N7O17P3S
Molecular weight:	805.539 g/mol
DrugBank ID:	-
Buried Surface Area:	48.39 %
Polar Surface area:	429.68 Å2

Number of
H-Bond Acceptors:	22
H-Bond Donors:	5
Rings:	3
Aromatic rings:	2
Anionic atoms:	4
Cationic atoms:	0
Rule of Five Violation:	2
Rotatable Bonds:	20

Mass center Coordinates

X	Y	Z
-28.8767	-8.35471	-18.0855

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
O	OH	TYR- 42	3.37	150.33	H-Bond (Protein Donor)	false
CH3	CE1	TYR- 42	3.99	0	Hydrophobic	false
C2P	CE1	TYR- 57	4.28	0	Hydrophobic	false
CH3	CB	SER- 73	3.48	0	Hydrophobic	false
C6P	CB	ALA- 85	3.91	0	Hydrophobic	false
N4P	O	ALA- 85	2.89	165.03	H-Bond (Ligand Donor)	false
N8P	OD1	ASN- 86	3.05	150.5	H-Bond (Ligand Donor)	false
O1A	NZ	LYS- 116	3.79	0	Ionic (Protein Cationic)	false
O2A	NZ	LYS- 116	2.77	0	Ionic (Protein Cationic)	false
O2A	NZ	LYS- 116	2.77	143.59	H-Bond (Protein Donor)	false
CDP	CZ3	TRP- 126	4.26	0	Hydrophobic	false
C6P	CZ2	TRP- 126	3.91	0	Hydrophobic	false
S1P	CE2	TRP- 126	4.42	0	Hydrophobic	false
O5P	N	ARG- 129	2.83	175.84	H-Bond (Protein Donor)	false
CAP	CE	MET- 134	4.35	0	Hydrophobic	false
CDP	CG2	ILE- 144	3.92	0	Hydrophobic	false
CEP	CB	ALA- 146	3.85	0	Hydrophobic	false
O9P	N	ALA- 147	2.98	167.91	H-Bond (Protein Donor)	false
C6P	CB	ALA- 147	4.48	0	Hydrophobic	false
C1B	CD1	ILE- 169	4.4	0	Hydrophobic	false
C4B	CG2	ILE- 169	3.61	0	Hydrophobic	false
O4A	CZ	ARG- 170	3.22	0	Ionic (Protein Cationic)	false
O4A	NH1	ARG- 170	3.28	120.22	H-Bond (Protein Donor)	false
N6A	O	HOH- 404	3.15	173.94	H-Bond (Ligand Donor)	false