scPDB - 2hvc entry

Protein Data Bank Entry:

PDB ID : 2hvc

Resolution :2.100 Å

Experimental Method : X-ray

Deposition Date : 2006-07-28

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:	8.340	8.700	8.820	0.210	8.820	4

List of CHEMBLId :

CHEMBL436784

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:	28.158
Number of residues:	36
Including
Standard Amino Acids:	35
Non Standard Amino Acids:	0
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.715	337.500

% Hydrophobic	% Polar
76.00	24.00
According to VolSite

Ligand :

HET Code:	LGD
Formula:	C14H9F9N2O
Molecular weight:	392.220 g/mol
DrugBank ID:	DB08089
Buried Surface Area:	86.59 %
Polar Surface area:	32.34 Å2

Number of
H-Bond Acceptors:	2
H-Bond Donors:	1
Rings:	2
Aromatic rings:	1
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	6

Mass center Coordinates

X	Y	Z
1.25996	29.7722	4.94996

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
F9	CD1	LEU- 701	3.39	0	Hydrophobic	false
C8	CB	LEU- 704	4.25	0	Hydrophobic	false
C9	CD2	LEU- 704	4.29	0	Hydrophobic	false
F9	CD1	LEU- 704	3.24	0	Hydrophobic	false
F4	CB	ASN- 705	4.04	0	Hydrophobic	false
C9	CG	LEU- 707	4.21	0	Hydrophobic	false
C10	CD2	LEU- 707	4.37	0	Hydrophobic	false
N1	OE1	GLN- 711	2.59	131.99	H-Bond (Ligand Donor)	false
O21	NE2	GLN- 711	2.89	159.7	H-Bond (Protein Donor)	false
F5	CH2	TRP- 741	3.69	0	Hydrophobic	false
F6	CZ3	TRP- 741	4.2	0	Hydrophobic	false
F1	SD	MET- 742	3.37	0	Hydrophobic	false
C6	SD	MET- 742	4.3	0	Hydrophobic	false
C14	CE	MET- 742	4.07	0	Hydrophobic	false
F6	CE	MET- 742	3.59	0	Hydrophobic	false
C5	CB	MET- 745	4.27	0	Hydrophobic	false
F1	CB	MET- 745	3.96	0	Hydrophobic	false
F2	CG2	VAL- 746	3.54	0	Hydrophobic	false
F2	CE	MET- 749	3.74	0	Hydrophobic	false
O21	NH2	ARG- 752	2.64	127.97	H-Bond (Protein Donor)	false
F3	CE1	PHE- 764	3.61	0	Hydrophobic	false
F8	CE	MET- 780	3.32	0	Hydrophobic	false
F3	SD	MET- 787	3.59	0	Hydrophobic	false
F1	CD1	LEU- 873	3.51	0	Hydrophobic	false
F8	CD2	LEU- 873	3.21	0	Hydrophobic	false
F9	CE1	PHE- 876	4.1	0	Hydrophobic	false
F7	CD1	PHE- 876	4.25	0	Hydrophobic	false
F7	CD1	PHE- 876	3.45	0	Hydrophobic	false
C12	CG2	THR- 877	4.47	0	Hydrophobic	false
F6	CG2	THR- 877	3.7	0	Hydrophobic	false
F7	CB	THR- 877	3.52	0	Hydrophobic	false
C14	CG2	THR- 877	3.62	0	Hydrophobic	false
F4	CE2	PHE- 891	3.79	0	Hydrophobic	false
F4	CG	MET- 895	4.03	0	Hydrophobic	false
F5	CE	MET- 895	3.84	0	Hydrophobic	false
F6	CD1	ILE- 899	3.87	0	Hydrophobic	false