scPDB - 3v49 entry

Protein Data Bank Entry:

PDB ID : 3v49

Resolution :1.700 Å

Experimental Method : X-ray

Deposition Date : 2011-12-14

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:	12.481
Number of residues:	41
Including
Standard Amino Acids:	39
Non Standard Amino Acids:	0
Water Molecules:	2
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.839	337.500

% Hydrophobic	% Polar
76.00	24.00
According to VolSite

Ligand :

HET Code:	PK0
Formula:	C19H14F3N3O3
Molecular weight:	389.328 g/mol
DrugBank ID:	-
Buried Surface Area:	80.47 %
Polar Surface area:	84.64 Å2

Number of
H-Bond Acceptors:	4
H-Bond Donors:	1
Rings:	3
Aromatic rings:	2
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	3

Mass center Coordinates

X	Y	Z
27.507	1.99718	4.64489

Binding mode :

What is Poseview ?

2D View
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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
C31	CB	LEU- 704	3.97	0	Hydrophobic	false
C2A	CD2	LEU- 704	4.2	0	Hydrophobic	false
C3A	CD2	LEU- 707	3.73	0	Hydrophobic	false
C6A	SD	MET- 742	4.08	0	Hydrophobic	false
C5B	CE	MET- 742	3.34	0	Hydrophobic	false
C2A	CE	MET- 745	3.93	0	Hydrophobic	false
C3A	SD	MET- 745	3.77	0	Hydrophobic	false
C6A	CE	MET- 745	4.11	0	Hydrophobic	false
F2	CB	MET- 745	3.44	0	Hydrophobic	false
F2	CG2	VAL- 746	3.56	0	Hydrophobic	false
F2	CB	MET- 749	4.4	0	Hydrophobic	false
F1	CE	MET- 749	3.41	0	Hydrophobic	false
N41	NH2	ARG- 752	2.87	123.22	H-Bond (Protein Donor)	false
F1	CE2	PHE- 764	3.31	0	Hydrophobic	false
F3	SD	MET- 787	3.47	0	Hydrophobic	false
F3	CD1	LEU- 873	3.74	0	Hydrophobic	false
O4	ND1	HIS- 874	2.77	142.39	H-Bond (Protein Donor)	false
C2B	CG2	THR- 877	3.96	0	Hydrophobic	false
C5B	CB	THR- 877	3.74	0	Hydrophobic	false
C2B	SD	MET- 895	4.02	0	Hydrophobic	false
C2B	CD1	ILE- 899	4.39	0	Hydrophobic	false
C3B	CG1	ILE- 899	3.64	0	Hydrophobic	false