scPDB - 3jus entry

Protein Data Bank Entry:

PDB ID : 3jus

Resolution :2.900 Å

Experimental Method : X-ray

Deposition Date : 2009-09-15

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Lanosterol 14-alpha demethylase
ID:	CP51A_HUMAN
AC:	Q16850
Organism:	Homo sapiens
Reign:	Eukaryota
TaxID:	9606
EC Number:	1.14.13.70

Chains:

Chain Name:	Percentage of Residues within binding site
A	38 %
B	62 %

Ligand binding site composition:

B-Factor:	60.925
Number of residues:	21
Including
Standard Amino Acids:	21
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.513	1957.500

% Hydrophobic	% Polar
42.07	57.93
According to VolSite

Ligand :

HET Code:	BCD
Formula:	C42H70O35
Molecular weight:	1134.984 g/mol
DrugBank ID:	DB03995
Buried Surface Area:	28.72 %
Polar Surface area:	554.05 Å2

Number of
H-Bond Acceptors:	35
H-Bond Donors:	21
Rings:	9
Aromatic rings:	0
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	3
Rotatable Bonds:	7

Mass center Coordinates

X	Y	Z
48.7582	-25.8856	65.9095

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
O32	O	TYR- 63	3.14	166.46	H-Bond (Ligand Donor)	false
C34	CB	TYR- 63	4.07	0	Hydrophobic	false
C35	CE2	TYR- 63	4.4	0	Hydrophobic	false
C31	CB	PHE- 65	4.01	0	Hydrophobic	false
C32	CD1	PHE- 65	3.95	0	Hydrophobic	false
C53	CE1	PHE- 65	4.14	0	Hydrophobic	false
C36	CD2	PHE- 65	4.08	0	Hydrophobic	false
C54	CZ	PHE- 65	3.88	0	Hydrophobic	false
C55	CE2	PHE- 65	3.9	0	Hydrophobic	false
O27	O	SER- 66	2.85	127.24	H-Bond (Ligand Donor)	false
O22	OH	TYR- 92	3.47	127.58	H-Bond (Protein Donor)	false
O32	OH	TYR- 92	2.72	133.09	H-Bond (Protein Donor)	false
C32	CE2	TYR- 92	4.12	0	Hydrophobic	false
C41	CZ	TYR- 478	4.12	0	Hydrophobic	false
C61	CE2	TYR- 478	3.76	0	Hydrophobic	false
C12	CE1	TYR- 478	3.75	0	Hydrophobic	false
C62	CD1	TYR- 478	3.74	0	Hydrophobic	false
C11	CB	ASN- 493	3.79	0	Hydrophobic	false