scPDB - 3acy entry

Protein Data Bank Entry:

PDB ID : 3acy

Resolution :1.840 Å

Experimental Method : X-ray

Deposition Date : 2010-01-13

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Dehydrosqualene synthase
ID:	CRTM_STAAU
AC:	A9JQL9
Organism:	Staphylococcus aureus
Reign:	Bacteria
TaxID:	1280
EC Number:	/

Chains:

Chain Name:	Percentage of Residues within binding site
A	100 %

Ligand binding site composition:

B-Factor:	17.071
Number of residues:	44
Including
Standard Amino Acids:	42
Non Standard Amino Acids:	1
Water Molecules:	1
Cofactors:
Metals:	MG

Cavity properties

Ligandability	Volume (Å3)
0.503	718.875

% Hydrophobic	% Polar
52.11	47.89
According to VolSite

Ligand :

HET Code:	702
Formula:	C23H22O7PS
Molecular weight:	473.455 g/mol
DrugBank ID:	-
Buried Surface Area:	61.75 %
Polar Surface area:	147.81 Å2

Number of
H-Bond Acceptors:	7
H-Bond Donors:	0
Rings:	3
Aromatic rings:	3
Anionic atoms:	3
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	10

Mass center Coordinates

X	Y	Z
55.0197	11.9446	52.976

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
CAI	CE	MET- 15	3.44	0	Hydrophobic	false
CAN	CB	PHE- 22	4.1	0	Hydrophobic	false
CAW	CD2	PHE- 22	3.63	0	Hydrophobic	false
CAI	CG1	VAL- 37	3.43	0	Hydrophobic	false
CAG	CB	TYR- 41	3.59	0	Hydrophobic	false
OAA	CZ	ARG- 45	3.97	0	Ionic (Protein Cationic)	false
OAC	CZ	ARG- 45	3.54	0	Ionic (Protein Cationic)	false
OAA	NH1	ARG- 45	3.19	169.36	H-Bond (Protein Donor)	false
OAC	NH2	ARG- 45	2.76	151.12	H-Bond (Protein Donor)	false
CAV	CB	ASP- 48	4.39	0	Hydrophobic	false
CAU	CG2	VAL- 133	4.38	0	Hydrophobic	false
CAS	CB	ALA- 134	3.62	0	Hydrophobic	false
CAS	CB	ALA- 134	3.62	0	Hydrophobic	false
CAO	CB	ALA- 134	3.87	0	Hydrophobic	false
CAR	CB	VAL- 137	4	0	Hydrophobic	false
CAS	CG2	VAL- 137	4.19	0	Hydrophobic	false
CAM	CG1	VAL- 137	3.47	0	Hydrophobic	false
CBC	CG1	VAL- 137	3.82	0	Hydrophobic	false
CAQ	CD1	LEU- 141	3.86	0	Hydrophobic	false
CAM	CD1	LEU- 141	3.93	0	Hydrophobic	false
CAJ	CD2	LEU- 160	3.79	0	Hydrophobic	false
CAK	CG	LEU- 160	4.33	0	Hydrophobic	false
CAL	CB	LEU- 164	3.72	0	Hydrophobic	false
CAQ	CD1	LEU- 164	3.66	0	Hydrophobic	false
CAO	CB	GLN- 165	4.25	0	Hydrophobic	false
OAB	ND2	ASN- 168	3.24	131.96	H-Bond (Protein Donor)	false
OAB	O	HOH- 603	2.62	179.95	H-Bond (Protein Donor)	false