scPDB - 2pnu entry

Protein Data Bank Entry:

PDB ID : 2pnu

Resolution :1.650 Å

Experimental Method : X-ray

Deposition Date : 2007-04-25

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Androgen receptor
ID:	ANDR_HUMAN
AC:	P10275
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:	19.121
Number of residues:	40
Including
Standard Amino Acids:	37
Non Standard Amino Acids:	0
Water Molecules:	3
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
2.110	486.000

% Hydrophobic	% Polar
77.78	22.22
According to VolSite

Ligand :

HET Code:	ENM
Formula:	C27H36F2O3
Molecular weight:	446.570 g/mol
DrugBank ID:	DB07717
Buried Surface Area:	75.46 %
Polar Surface area:	46.53 Å2

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

Mass center Coordinates

X	Y	Z
27.9204	1.86888	6.74719

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
C16	CD1	LEU- 701	3.97	0	Hydrophobic	false
C13	CB	LEU- 704	4.08	0	Hydrophobic	false
C10	CB	LEU- 704	4.42	0	Hydrophobic	false
O01	OD1	ASN- 705	2.73	145.31	H-Bond (Ligand Donor)	false
C01	CD2	LEU- 707	3.83	0	Hydrophobic	false
C01	CG	GLN- 711	4.23	0	Hydrophobic	false
F2	CD1	LEU- 712	3.86	0	Hydrophobic	false
F2	CG	GLN- 738	4.22	0	Hydrophobic	false
C21	CZ3	TRP- 741	3.4	0	Hydrophobic	false
C20	CZ3	TRP- 741	4.08	0	Hydrophobic	false
C14	CH2	TRP- 741	4.02	0	Hydrophobic	false
C18	CH2	TRP- 741	3.53	0	Hydrophobic	false
C23	CE3	TRP- 741	3.35	0	Hydrophobic	false
F2	CB	TRP- 741	3.97	0	Hydrophobic	false
C18	SD	MET- 742	4.1	0	Hydrophobic	false
C09	SD	MET- 742	4.46	0	Hydrophobic	false
C19	CE	MET- 742	3.95	0	Hydrophobic	false
C27	CE	MET- 742	3.81	0	Hydrophobic	false
C18	CB	MET- 745	3.75	0	Hydrophobic	false
C01	CB	MET- 745	4.22	0	Hydrophobic	false
C03	CB	MET- 745	4.23	0	Hydrophobic	false
C03	CB	MET- 749	4.24	0	Hydrophobic	false
C03	CD2	PHE- 764	3.7	0	Hydrophobic	false
C04	CE2	PHE- 764	3.77	0	Hydrophobic	false
C08	CE	MET- 780	4.18	0	Hydrophobic	false
C15	SD	MET- 780	4.1	0	Hydrophobic	false
C07	SD	MET- 787	4.47	0	Hydrophobic	false
C07	CD1	LEU- 873	3.97	0	Hydrophobic	false
C08	CD2	LEU- 873	4.21	0	Hydrophobic	false
C15	CD2	LEU- 873	4.43	0	Hydrophobic	false
C16	CD1	PHE- 876	3.84	0	Hydrophobic	false
O01	OG1	THR- 877	3.08	163.05	H-Bond (Protein Donor)	false
C19	CB	THR- 877	3.96	0	Hydrophobic	false
C16	CB	THR- 877	3.97	0	Hydrophobic	false
C16	CD2	LEU- 880	4.4	0	Hydrophobic	false
C23	SD	MET- 895	4.19	0	Hydrophobic	false
C21	SD	MET- 895	4.1	0	Hydrophobic	false
C24	CG2	ILE- 898	3.49	0	Hydrophobic	false
C21	CG1	ILE- 899	4.06	0	Hydrophobic	false
F1	CG2	VAL- 903	3.34	0	Hydrophobic	false