scPDB - 2amb entry

Protein Data Bank Entry:

PDB ID : 2amb

Resolution :1.750 Å

Experimental Method : X-ray

Deposition Date : 2005-08-09

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:	22.567
Number of residues:	35
Including
Standard Amino Acids:	33
Non Standard Amino Acids:	0
Water Molecules:	2
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.683	317.250

% Hydrophobic	% Polar
73.40	26.60
According to VolSite

Ligand :

HET Code:	17H
Formula:	C21H28O2
Molecular weight:	312.446 g/mol
DrugBank ID:	DB06870
Buried Surface Area:	80.53 %
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:	2

Mass center Coordinates

X	Y	Z
27.2003	2.07691	4.34087

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
C21	CD2	LEU- 701	3.71	0	Hydrophobic	false
C1	CD2	LEU- 704	4.49	0	Hydrophobic	false
C20	CB	LEU- 704	3.65	0	Hydrophobic	false
O17	OD1	ASN- 705	2.77	153.36	H-Bond (Ligand Donor)	false
C1	CD2	LEU- 707	4.03	0	Hydrophobic	false
C22	CH2	TRP- 741	3.59	0	Hydrophobic	false
C18	CE	MET- 742	3.77	0	Hydrophobic	false
C8	SD	MET- 742	3.99	0	Hydrophobic	false
C6	CE	MET- 745	4.36	0	Hydrophobic	false
C1	SD	MET- 745	3.96	0	Hydrophobic	false
C8	CE	MET- 745	4.03	0	Hydrophobic	false
C6	CG2	VAL- 746	4.05	0	Hydrophobic	false
O3	NH2	ARG- 752	2.7	120.17	H-Bond (Protein Donor)	false
C6	CE2	PHE- 764	4.26	0	Hydrophobic	false
C20	SD	MET- 780	4.45	0	Hydrophobic	false
C15	CE	MET- 780	3.9	0	Hydrophobic	false
C6	SD	MET- 787	4.33	0	Hydrophobic	false
C15	CD2	LEU- 873	3.85	0	Hydrophobic	false
C7	CD1	LEU- 873	4.14	0	Hydrophobic	false
C16	CD1	PHE- 876	3.83	0	Hydrophobic	false
C21	CE1	PHE- 876	4.16	0	Hydrophobic	false
O17	OG1	THR- 877	2.88	177.93	H-Bond (Protein Donor)	false
C16	CB	THR- 877	4.04	0	Hydrophobic	false
C18	CB	THR- 877	4.04	0	Hydrophobic	false
C21	CD2	LEU- 880	3.25	0	Hydrophobic	false
C22	SD	MET- 895	4.45	0	Hydrophobic	false
C22	CD1	ILE- 899	4.15	0	Hydrophobic	false