scPDB - 4uym entry

Protein Data Bank Entry:

PDB ID : 4uym

Resolution :2.550 Å

Experimental Method : X-ray

Deposition Date : 2014-09-02

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	14-alpha sterol demethylase Cyp51B
ID:	E9QY26_ASPFU
AC:	E9QY26
Organism:	Neosartorya fumigata
Reign:	Eukaryota
TaxID:	330879
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	65.754
Number of residues:	26
Including
Standard Amino Acids:	25
Non Standard Amino Acids:	1
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.575	1950.750

% Hydrophobic	% Polar
59.52	40.48
According to VolSite

Ligand :

HET Code:	VOR
Formula:	C16H14F3N5O
Molecular weight:	349.310 g/mol
DrugBank ID:	DB00582
Buried Surface Area:	72.46 %
Polar Surface area:	76.72 Å2

Number of
H-Bond Acceptors:	5
H-Bond Donors:	1
Rings:	3
Aromatic rings:	3
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	5

Mass center Coordinates

X	Y	Z
135.543	196.724	3.93368

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
C14	CD1	TYR- 122	3.93	0	Hydrophobic	false
F1	CZ	PHE- 130	4.31	0	Hydrophobic	false
F3	CE2	PHE- 130	4.05	0	Hydrophobic	false
F3	CG1	VAL- 135	4.01	0	Hydrophobic	false
C14	CE2	TYR- 136	4.36	0	Hydrophobic	false
F3	CB	ALA- 303	4.46	0	Hydrophobic	false
C19	CB	ALA- 307	4	0	Hydrophobic	false
C12	CD1	ILE- 373	3.67	0	Hydrophobic	false
C18	CG1	ILE- 373	3.82	0	Hydrophobic	false
N9	O	SER- 375	2.72	138.71	H-Bond (Ligand Donor)	false
F1	CD2	LEU- 503	4.45	0	Hydrophobic	false
F2	CD2	LEU- 503	3.33	0	Hydrophobic	false
C18	CD1	LEU- 503	3.55	0	Hydrophobic	false
F1	CZ	PHE- 504	3.43	0	Hydrophobic	false
F2	CE1	PHE- 504	3.73	0	Hydrophobic	false
C12	CZ	PHE- 504	3.66	0	Hydrophobic	false