scPDB - 4ys2 entry

Protein Data Bank Entry:

PDB ID : 4ys2

Resolution :1.970 Å

Experimental Method : X-ray

Deposition Date : 2015-03-16

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Uncharacterized protein
ID:	Q2FZQ4_STAA8
AC:	Q2FZQ4
Organism:	Staphylococcus aureus
Reign:	Bacteria
TaxID:	93061
EC Number:	/

Chains:

Chain Name:	Percentage of Residues within binding site
A	52 %
B	48 %

Ligand binding site composition:

B-Factor:	37.590
Number of residues:	31
Including
Standard Amino Acids:	31
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.920	469.125

% Hydrophobic	% Polar
48.20	51.80
According to VolSite

Ligand :

HET Code:	2BA
Formula:	C20H22N10O12P2
Molecular weight:	656.396 g/mol
DrugBank ID:	-
Buried Surface Area:	61.19 %
Polar Surface area:	334.95 Å2

Number of
H-Bond Acceptors:	20
H-Bond Donors:	4
Rings:	7
Aromatic rings:	4
Anionic atoms:	2
Cationic atoms:	0
Rule of Five Violation:	2
Rotatable Bonds:	2

Mass center Coordinates

X	Y	Z
-11.9253	-6.54598	-8.14309

Binding mode :

What is Poseview ?

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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
C1'	CB	LEU- 160	4.26	0	Hydrophobic	false
C1'1	CB	LEU- 160	4.13	0	Hydrophobic	false
O2P1	NH2	ARG- 161	2.67	127.24	H-Bond (Protein Donor)	false
C1'1	CB	ARG- 161	3.91	0	Hydrophobic	false
C5'	CB	ARG- 161	4.11	0	Hydrophobic	false
C4'1	CB	ARG- 161	3.42	0	Hydrophobic	false
N1	N	PHE- 171	2.55	160.62	H-Bond (Protein Donor)	false
N11	N	PHE- 171	3.35	173.1	H-Bond (Protein Donor)	false
N61	O	PHE- 171	3.26	152.16	H-Bond (Ligand Donor)	false
N61	O	PRO- 183	3.02	148.42	H-Bond (Ligand Donor)	false
O1P	N	GLY- 185	2.93	156.51	H-Bond (Protein Donor)	false
O1P1	N	GLY- 185	2.84	165.97	H-Bond (Protein Donor)	false