scPDB - 4a2j entry

Protein Data Bank Entry:

PDB ID : 4a2j

Resolution :2.000 Å

Experimental Method : X-ray

Deposition Date : 2011-09-27

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Progesterone receptor
ID:	PRGR_HUMAN
AC:	P06401
Organism:	Homo sapiens
Reign:	Eukaryota
TaxID:	9606
EC Number:	/

Chains:

Chain Name:	Percentage of Residues within binding site
B	100 %

Ligand binding site composition:

B-Factor:	30.285
Number of residues:	42
Including
Standard Amino Acids:	40
Non Standard Amino Acids:	0
Water Molecules:	2
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
2.080	469.125

% Hydrophobic	% Polar
74.10	25.90
According to VolSite

Ligand :

HET Code:	AS0
Formula:	C28H35NO4
Molecular weight:	449.582 g/mol
DrugBank ID:	DB06680
Buried Surface Area:	79.72 %
Polar Surface area:	68.12 Å2

Number of
H-Bond Acceptors:	5
H-Bond Donors:	1
Rings:	5
Aromatic rings:	1
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	5

Mass center Coordinates

X	Y	Z
2.88348	15.7967	-25.9617

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
C1	CG	LEU- 715	4.42	0	Hydrophobic	false
C3	CD2	LEU- 715	4.27	0	Hydrophobic	false
C1	CD1	LEU- 718	4.45	0	Hydrophobic	false
C20	CB	LEU- 718	4.45	0	Hydrophobic	false
C15	CD2	LEU- 721	3.63	0	Hydrophobic	false
O29	OE1	GLU- 723	2.6	149	H-Bond (Ligand Donor)	false
O14	NE2	GLN- 725	3.21	136.2	H-Bond (Protein Donor)	false
C6	SD	MET- 756	4.17	0	Hydrophobic	false
C22	CE	MET- 756	3.79	0	Hydrophobic	false
C8	SD	MET- 756	3.96	0	Hydrophobic	false
C10	CB	MET- 759	4.42	0	Hydrophobic	false
C25	SD	MET- 759	3.35	0	Hydrophobic	false
C10	CB	VAL- 760	4.45	0	Hydrophobic	false
C15	CD1	PHE- 778	4.13	0	Hydrophobic	false
C1	CD1	PHE- 794	3.99	0	Hydrophobic	false
C1	CD2	LEU- 797	4.14	0	Hydrophobic	false
C5	CD2	LEU- 797	3.72	0	Hydrophobic	false
C9	SD	MET- 801	3.65	0	Hydrophobic	false
C6	CG	LEU- 887	4.42	0	Hydrophobic	false
C9	CD2	LEU- 887	4.45	0	Hydrophobic	false
C1	CE1	TYR- 890	3.38	0	Hydrophobic	false
C3	CD1	TYR- 890	4.46	0	Hydrophobic	false
C5	CD1	TYR- 890	3.76	0	Hydrophobic	false
C22	SG	CYS- 891	3.91	0	Hydrophobic	false
C33	SG	CYS- 891	4.12	0	Hydrophobic	false
C5	CB	CYS- 891	4.28	0	Hydrophobic	false
C33	CB	THR- 894	4.29	0	Hydrophobic	false
C33	CZ	PHE- 905	4.14	0	Hydrophobic	false
C22	CE	MET- 909	4.32	0	Hydrophobic	false
C26	CG	MET- 909	4.03	0	Hydrophobic	false
C30	SD	MET- 909	3.57	0	Hydrophobic	false
C31	CE	MET- 909	3.74	0	Hydrophobic	false
C33	CE	MET- 909	3.75	0	Hydrophobic	false