scPDB - 3tfp entry

Protein Data Bank Entry:

PDB ID : 3tfp

Resolution :2.000 Å

Experimental Method : X-ray

Deposition Date : 2011-08-16

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:	22.320
Number of residues:	41
Including
Standard Amino Acids:	39
Non Standard Amino Acids:	2
Water Molecules:	0
Cofactors:
Metals:	MG MG

Cavity properties

Ligandability	Volume (Å3)
0.886	1279.125

% Hydrophobic	% Polar
40.90	59.10
According to VolSite

Ligand :

HET Code:	03L
Formula:	C21H13Cl3NO3S
Molecular weight:	465.757 g/mol
DrugBank ID:	-
Buried Surface Area:	70.14 %
Polar Surface area:	94.53 Å2

Number of
H-Bond Acceptors:	4
H-Bond Donors:	1
Rings:	3
Aromatic rings:	3
Anionic atoms:	1
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	6

Mass center Coordinates

X	Y	Z
-2.08641	-28.9607	7.20459

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
SAS	CE2	PHE- 22	3.26	0	Hydrophobic	false
CLAE	CD1	TYR- 41	3.73	0	Hydrophobic	false
SAS	CE2	TYR- 41	4.14	0	Hydrophobic	false
CAI	CB	TYR- 41	3.34	0	Hydrophobic	false
DuAr	DuAr	TYR- 41	3.64	0	Aromatic Face/Face	false
CAL	CB	CYS- 44	4.23	0	Hydrophobic	false
CLAE	CB	CYS- 44	3.47	0	Hydrophobic	false
OAB	NE	ARG- 45	3.07	129.85	H-Bond (Protein Donor)	false
OAB	NH2	ARG- 45	2.99	130.06	H-Bond (Protein Donor)	false
CLAE	CG	ARG- 45	4.17	0	Hydrophobic	false
CAF	CB	ASP- 48	4	0	Hydrophobic	false
CAG	CD1	LEU- 107	3.59	0	Hydrophobic	false
CAF	CB	VAL- 133	3.71	0	Hydrophobic	false
CLAF	CB	ALA- 134	4.28	0	Hydrophobic	false
CAL	CG2	VAL- 137	4.43	0	Hydrophobic	false
CLAF	CG1	VAL- 137	3.77	0	Hydrophobic	false
CAH	CG1	VAL- 137	3.58	0	Hydrophobic	false
CAJ	CD1	LEU- 141	3.77	0	Hydrophobic	false
CAM	CD1	LEU- 141	4.08	0	Hydrophobic	false
CAM	CD2	LEU- 160	4.14	0	Hydrophobic	false
CLAD	CG	LEU- 160	3.82	0	Hydrophobic	false
CAO	CD1	LEU- 164	3.6	0	Hydrophobic	false
OAC	MG	MG- 302	2.76	0	Metal Acceptor	false