scPDB - 1gs4 entry

Protein Data Bank Entry:

PDB ID : 1gs4

Resolution :1.950 Å

Experimental Method : X-ray

Deposition Date : 2001-12-27

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:	29.762
Number of residues:	36
Including
Standard Amino Acids:	34
Non Standard Amino Acids:	0
Water Molecules:	2
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.697	357.750

% Hydrophobic	% Polar
71.70	28.30
According to VolSite

Ligand :

HET Code:	ZK5
Formula:	C21H29FO5
Molecular weight:	380.450 g/mol
DrugBank ID:	DB00687
Buried Surface Area:	80.56 %
Polar Surface area:	94.83 Å2

Number of
H-Bond Acceptors:	5
H-Bond Donors:	3
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
0.586889	31.5	4.55204

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
C21	CB	HIS- 701	3.99	0	Hydrophobic	false
O3	ND1	HIS- 701	2.89	159.16	H-Bond (Ligand Donor)	false
F9	CB	LEU- 704	3.4	0	Hydrophobic	false
C12	CB	LEU- 704	3.72	0	Hydrophobic	false
O5	ND2	ASN- 705	3.25	147.3	H-Bond (Protein Donor)	false
C2	CD2	LEU- 707	3.67	0	Hydrophobic	false
O1	NE2	GLN- 711	3.12	142.73	H-Bond (Protein Donor)	false
C19	CZ3	TRP- 741	3.89	0	Hydrophobic	false
C6	SD	MET- 742	4.46	0	Hydrophobic	false
C8	SD	MET- 742	4.35	0	Hydrophobic	false
C18	CE	MET- 742	3.94	0	Hydrophobic	false
C19	SD	MET- 742	4.05	0	Hydrophobic	false
C19	SD	MET- 745	3.76	0	Hydrophobic	false
C2	SD	MET- 745	4.09	0	Hydrophobic	false
C6	CG2	VAL- 746	3.88	0	Hydrophobic	false
F9	CE2	PHE- 764	4.33	0	Hydrophobic	false
C7	CE2	PHE- 764	4.1	0	Hydrophobic	false
C15	SD	MET- 780	3.8	0	Hydrophobic	false
C15	CD2	LEU- 873	4.08	0	Hydrophobic	false
C7	CD1	LEU- 873	4.21	0	Hydrophobic	false
C16	CD2	PHE- 876	3.67	0	Hydrophobic	false
C18	CB	ALA- 877	3.74	0	Hydrophobic	false
C21	CD2	LEU- 880	3.5	0	Hydrophobic	false
C21	CZ	PHE- 891	4.22	0	Hydrophobic	false