scPDB - 4enh entry

Protein Data Bank Entry:

PDB ID : 4enh

Resolution :2.500 Å

Experimental Method : X-ray

Deposition Date : 2012-04-13

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Cholesterol 24-hydroxylase
ID:	CP46A_HUMAN
AC:	Q9Y6A2
Organism:	Homo sapiens
Reign:	Eukaryota
TaxID:	9606
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	38.754
Number of residues:	36
Including
Standard Amino Acids:	34
Non Standard Amino Acids:	1
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.283	1464.750

% Hydrophobic	% Polar
55.07	44.93
According to VolSite

Ligand :

HET Code:	FVX
Formula:	C15H22F3N2O2
Molecular weight:	319.343 g/mol
DrugBank ID:	DB00176
Buried Surface Area:	72.16 %
Polar Surface area:	58.46 Å2

Number of
H-Bond Acceptors:	3
H-Bond Donors:	1
Rings:	1
Aromatic rings:	1
Anionic atoms:	0
Cationic atoms:	1
Rule of Five Violation:	0
Rotatable Bonds:	10

Mass center Coordinates

X	Y	Z
0.206545	31.4143	-20.9235

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
F22	CZ	PHE- 80	3.23	0	Hydrophobic	false
F20	CE2	PHE- 80	4.28	0	Hydrophobic	false
F20	CZ	TYR- 109	4.48	0	Hydrophobic	false
C5	CD2	LEU- 112	4.07	0	Hydrophobic	false
C1	CZ	PHE- 121	3.69	0	Hydrophobic	false
C4	CE1	PHE- 121	3.88	0	Hydrophobic	false
C1	CD2	LEU- 219	3.7	0	Hydrophobic	false
C1	CD1	ILE- 222	3.49	0	Hydrophobic	false
C1	CG2	ILE- 301	3.71	0	Hydrophobic	false
C3	CG2	ILE- 301	3.7	0	Hydrophobic	false
C11	CB	ALA- 302	3.34	0	Hydrophobic	false
N12	O	ALA- 302	2.82	136.64	H-Bond (Ligand Donor)	false
N12	OG1	THR- 306	3.02	159.2	H-Bond (Ligand Donor)	false
C10	CG2	THR- 306	3.55	0	Hydrophobic	false
C18	CB	ALA- 367	4.08	0	Hydrophobic	false
F20	CH2	TRP- 368	4.5	0	Hydrophobic	false
F22	CZ2	TRP- 368	3.21	0	Hydrophobic	false
F20	CE2	PHE- 371	3.76	0	Hydrophobic	false
C1	CB	ALA- 474	3.74	0	Hydrophobic	false
C6	CG2	THR- 475	3.8	0	Hydrophobic	false