scPDB - 3acw entry

Protein Data Bank Entry:

PDB ID : 3acw

Resolution :1.630 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:	21.423
Number of residues:	31
Including
Standard Amino Acids:	31
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.713	901.125

% Hydrophobic	% Polar
38.95	61.05
According to VolSite

Ligand :

HET Code:	651
Formula:	C19H22NO
Molecular weight:	280.384 g/mol
DrugBank ID:	-
Buried Surface Area:	69.09 %
Polar Surface area:	24.67 Å2

Number of
H-Bond Acceptors:	1
H-Bond Donors:	2
Rings:	5
Aromatic rings:	2
Anionic atoms:	0
Cationic atoms:	1
Rule of Five Violation:	0
Rotatable Bonds:	2

Mass center Coordinates

X	Y	Z
56.7883	14.8973	52.5067

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
CAS	CE2	PHE- 22	3.41	0	Hydrophobic	false
CAI	CB	ALA- 134	4.12	0	Hydrophobic	false
CAQ	CG1	VAL- 137	4.41	0	Hydrophobic	false
CAR	CG1	VAL- 137	4.37	0	Hydrophobic	false
CAI	CB	VAL- 137	3.97	0	Hydrophobic	false
CAE	CD1	LEU- 141	3.72	0	Hydrophobic	false
CAP	CD1	LEU- 141	3.97	0	Hydrophobic	false
CAB	CD1	LEU- 145	3.88	0	Hydrophobic	false
CAD	CB	ALA- 157	4.14	0	Hydrophobic	false
CAF	CG	LEU- 160	4.37	0	Hydrophobic	false
CAB	CD2	LEU- 160	3.79	0	Hydrophobic	false
CAK	CB	LEU- 164	3.83	0	Hydrophobic	false
CAP	CD1	LEU- 164	3.99	0	Hydrophobic	false
CAQ	CD1	LEU- 164	3.62	0	Hydrophobic	false
NAT	OE1	GLN- 165	2.73	159.86	H-Bond (Ligand Donor)	false
CAK	CZ	TYR- 248	4.11	0	Hydrophobic	false