scPDB - 3v4e entry

Protein Data Bank Entry:

PDB ID : 3v4e

Resolution :1.950 Å

Experimental Method : X-ray

Deposition Date : 2011-12-14

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Putative acetyltransferase SACOL2570
ID:	ATRF2_STAAC
AC:	Q5HCZ5
Organism:	Staphylococcus aureus
Reign:	Bacteria
TaxID:	93062
EC Number:	2.3.1

Chains:

Chain Name:	Percentage of Residues within binding site
A	42 %
C	58 %

Ligand binding site composition:

B-Factor:	29.236
Number of residues:	40
Including
Standard Amino Acids:	38
Non Standard Amino Acids:	0
Water Molecules:	2
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.233	1414.125

% Hydrophobic	% Polar
47.73	52.27
According to VolSite

Ligand :

HET Code:	COA
Formula:	C21H32N7O16P3S
Molecular weight:	763.502 g/mol
DrugBank ID:	DB01992
Buried Surface Area:	50.36 %
Polar Surface area:	426.11 Å2

Number of
H-Bond Acceptors:	21
H-Bond Donors:	6
Rings:	3
Aromatic rings:	2
Anionic atoms:	4
Cationic atoms:	0
Rule of Five Violation:	3
Rotatable Bonds:	18

Mass center Coordinates

X	Y	Z
6.84031	-0.564896	17.366

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
C2P	CE	MET- 90	4.26	0	Hydrophobic	false
S1P	SD	MET- 90	4.44	0	Hydrophobic	false
N4P	O	ALA- 112	3.24	175.24	H-Bond (Ligand Donor)	false
S1P	CB	ALA- 112	3.84	0	Hydrophobic	false
CEP	CZ3	TRP- 138	4.18	0	Hydrophobic	false
C6P	CZ2	TRP- 138	4.46	0	Hydrophobic	false
S1P	CZ2	TRP- 138	3.87	0	Hydrophobic	false
O5P	N	GLY- 141	2.96	155.46	H-Bond (Protein Donor)	false
CAP	CD1	LEU- 146	3.75	0	Hydrophobic	false
C6P	CG	PRO- 147	4.32	0	Hydrophobic	false
CEP	CG1	VAL- 156	4.07	0	Hydrophobic	false
N6A	O	ALA- 159	2.94	176	H-Bond (Ligand Donor)	false
OAP	N	ALA- 159	3.24	146.75	H-Bond (Protein Donor)	false
C6P	CB	ALA- 159	4.31	0	Hydrophobic	false
C2B	CB	THR- 164	4.38	0	Hydrophobic	false
O2B	OG1	THR- 164	3	160.85	H-Bond (Ligand Donor)	false
O7A	NZ	LYS- 165	3.21	134.36	H-Bond (Protein Donor)	false
O7A	NZ	LYS- 165	3.21	0	Ionic (Protein Cationic)	false
CDP	CD1	LEU- 172	3.92	0	Hydrophobic	false
CEP	CD1	LEU- 172	4.19	0	Hydrophobic	false
CDP	CG1	VAL- 174	3.53	0	Hydrophobic	false
O2A	NH1	ARG- 182	2.57	155.5	H-Bond (Protein Donor)	false
O2A	CZ	ARG- 182	3.55	0	Ionic (Protein Cationic)	false
N1A	O	HOH- 224	2.87	179.95	H-Bond (Protein Donor)	false