scPDB - 4okt entry

Protein Data Bank Entry:

PDB ID : 4okt

Resolution :2.500 Å

Experimental Method : X-ray

Deposition Date : 2014-01-22

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:	5.430	6.470	6.820	0.750	7.160	3

List of CHEMBLId :

CHEMBL63560

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:	24.488
Number of residues:	45
Including
Standard Amino Acids:	43
Non Standard Amino Acids:	0
Water Molecules:	2
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
2.012	405.000

% Hydrophobic	% Polar
77.50	22.50
According to VolSite

Ligand :

HET Code:	198
Formula:	C18H14F4N2O4S
Molecular weight:	430.373 g/mol
DrugBank ID:	DB02932
Buried Surface Area:	78.51 %
Polar Surface area:	115.64 Å2

Number of
H-Bond Acceptors:	5
H-Bond Donors:	2
Rings:	2
Aromatic rings:	2
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	6

Mass center Coordinates

X	Y	Z
27.8909	2.57566	5.42628

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
C12	CD1	LEU- 701	4.01	0	Hydrophobic	false
N9	O	LEU- 704	3.33	155.75	H-Bond (Ligand Donor)	false
C6	CD2	LEU- 704	3.94	0	Hydrophobic	false
O11	OD1	ASN- 705	2.54	166.09	H-Bond (Ligand Donor)	false
C5	CD2	LEU- 707	3.45	0	Hydrophobic	false
N8	NE2	GLN- 711	3.2	147.32	H-Bond (Protein Donor)	false
C18	CD2	LEU- 741	4.01	0	Hydrophobic	false
C17	SD	MET- 742	3.62	0	Hydrophobic	false
C18	CE	MET- 742	3.92	0	Hydrophobic	false
F18	CB	MET- 742	4.14	0	Hydrophobic	false
C13	CE	MET- 742	4.45	0	Hydrophobic	false
F7C	SD	MET- 742	4.01	0	Hydrophobic	false
C16	CE	MET- 742	3.31	0	Hydrophobic	false
C16	SD	MET- 745	4.3	0	Hydrophobic	false
C2	SD	MET- 745	4.42	0	Hydrophobic	false
C5	SD	MET- 745	4.24	0	Hydrophobic	false
F7C	CB	MET- 745	3.29	0	Hydrophobic	false
F7C	CG2	VAL- 746	3.27	0	Hydrophobic	false
F7A	CB	MET- 749	3.6	0	Hydrophobic	false
N8	NH2	ARG- 752	3.06	124.05	H-Bond (Protein Donor)	false
F7B	CE1	PHE- 764	3.72	0	Hydrophobic	false
F7B	SD	MET- 787	3.67	0	Hydrophobic	false
F7B	CD1	LEU- 873	3.83	0	Hydrophobic	false
F7C	CD1	LEU- 873	4.37	0	Hydrophobic	false
C12	CB	THR- 877	4.02	0	Hydrophobic	false
C13	CG2	THR- 877	3.74	0	Hydrophobic	false
C15	CE	MET- 895	3.73	0	Hydrophobic	false
C20	CE	MET- 895	3.54	0	Hydrophobic	false
F18	CG2	ILE- 898	4.28	0	Hydrophobic	false
C19	CG2	ILE- 898	4.06	0	Hydrophobic	false
C20	CG1	ILE- 899	3.78	0	Hydrophobic	false
F18	CG2	VAL- 903	4.14	0	Hydrophobic	false
C19	CG2	VAL- 903	4.3	0	Hydrophobic	false