scPDB - 4oed entry

Protein Data Bank Entry:

PDB ID : 4oed

Resolution :2.790 Å

Experimental Method : X-ray

Deposition Date : 2014-01-13

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:	8.000	9.110	9.280	0.580	9.700	14

List of CHEMBLId :

CHEMBL27769

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:	66.051
Number of residues:	32
Including
Standard Amino Acids:	31
Non Standard Amino Acids:	0
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.460	270.000

% Hydrophobic	% Polar
71.25	28.75
According to VolSite

Ligand :

HET Code:	DHT
Formula:	C19H30O2
Molecular weight:	290.440 g/mol
DrugBank ID:	DB02901
Buried Surface Area:	80.18 %
Polar Surface area:	37.29 Å2

Number of
H-Bond Acceptors:	2
H-Bond Donors:	1
Rings:	4
Aromatic rings:	0
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	0

Mass center Coordinates

X	Y	Z
-27.2014	2.20181	-4.17352

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
C16	CD1	LEU- 701	3.85	0	Hydrophobic	false
C1	CD2	LEU- 704	4.36	0	Hydrophobic	false
C5	CD2	LEU- 704	4.31	0	Hydrophobic	false
C9	CD2	LEU- 704	4.17	0	Hydrophobic	false
C12	CB	LEU- 704	4.05	0	Hydrophobic	false
C12	CB	ASN- 705	4.46	0	Hydrophobic	false
O17	OD1	ASN- 705	2.56	152.26	H-Bond (Ligand Donor)	false
C2	CD2	LEU- 707	3.78	0	Hydrophobic	false
O3	NE2	GLN- 711	3.45	137.7	H-Bond (Protein Donor)	false
C18	CH2	TRP- 741	4.19	0	Hydrophobic	false
C19	CZ3	TRP- 741	3.98	0	Hydrophobic	false
C8	SD	MET- 742	4.12	0	Hydrophobic	false
C18	CE	MET- 742	3.87	0	Hydrophobic	false
C19	SD	MET- 742	3.9	0	Hydrophobic	false
C4	CB	MET- 745	4.22	0	Hydrophobic	false
C19	SD	MET- 745	3.72	0	Hydrophobic	false
C2	SD	MET- 745	4.14	0	Hydrophobic	false
C6	CG2	VAL- 746	4.23	0	Hydrophobic	false
C4	CB	MET- 749	4.17	0	Hydrophobic	false
C4	CD2	PHE- 764	3.73	0	Hydrophobic	false
C5	CE2	PHE- 764	3.79	0	Hydrophobic	false
C15	SD	MET- 780	4	0	Hydrophobic	false
C6	SD	MET- 787	4.37	0	Hydrophobic	false
C6	CD1	LEU- 873	4.13	0	Hydrophobic	false
C7	CD2	LEU- 873	3.9	0	Hydrophobic	false
C15	CD2	LEU- 873	3.67	0	Hydrophobic	false
C16	CD1	PHE- 876	3.97	0	Hydrophobic	false
O17	OG1	THR- 877	2.72	171.89	H-Bond (Protein Donor)	false
C18	CB	THR- 877	3.62	0	Hydrophobic	false
C16	CD2	LEU- 880	4.32	0	Hydrophobic	false