scPDB - 2pjl entry

Protein Data Bank Entry:

PDB ID : 2pjl

Resolution :2.300 Å

Experimental Method : X-ray

Deposition Date : 2007-04-16

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Steroid hormone receptor ERR1
ID:	ERR1_HUMAN
AC:	P11474
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:	34.637
Number of residues:	27
Including
Standard Amino Acids:	27
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.726	421.875

% Hydrophobic	% Polar
78.40	21.60
According to VolSite

Ligand :

HET Code:	047
Formula:	C23H29N2
Molecular weight:	333.490 g/mol
DrugBank ID:	DB06833
Buried Surface Area:	72.54 %
Polar Surface area:	21.54 Å2

Number of
H-Bond Acceptors:	0
H-Bond Donors:	1
Rings:	4
Aromatic rings:	3
Anionic atoms:	0
Cationic atoms:	1
Rule of Five Violation:	0
Rotatable Bonds:	5

Mass center Coordinates

X	Y	Z
-12.1767	-7.62044	7.03764

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
C50	CG1	VAL- 321	3.68	0	Hydrophobic	false
C38	CD1	LEU- 324	3.82	0	Hydrophobic	false
C2	CB	LEU- 324	4.06	0	Hydrophobic	false
C36	CD2	LEU- 324	4.29	0	Hydrophobic	false
C41	CB	LEU- 324	3.65	0	Hydrophobic	false
C32	CD2	LEU- 327	4.28	0	Hydrophobic	false
N10	OE1	GLU- 331	3.27	148.62	H-Bond (Ligand Donor)	false
N10	OE2	GLU- 331	2.69	143.17	H-Bond (Ligand Donor)	false
N10	OE1	GLU- 331	3.27	0	Ionic (Ligand Cationic)	false
N10	OE2	GLU- 331	2.69	0	Ionic (Ligand Cationic)	false
C20	SD	MET- 362	4.18	0	Hydrophobic	false
C17	CD1	LEU- 365	4.16	0	Hydrophobic	false
C20	CB	LEU- 365	4.32	0	Hydrophobic	false
C20	CG2	VAL- 366	3.9	0	Hydrophobic	false
C23	CG2	VAL- 369	4.01	0	Hydrophobic	false
C29	CD2	PHE- 382	3.99	0	Hydrophobic	false
C26	CE2	PHE- 382	3.72	0	Hydrophobic	false
C34	CB	PHE- 382	3.69	0	Hydrophobic	false
C34	CD2	LEU- 386	3.72	0	Hydrophobic	false
C36	CD1	LEU- 388	4.4	0	Hydrophobic	false
C36	CB	ALA- 396	3.82	0	Hydrophobic	false
C2	CD2	LEU- 398	3.98	0	Hydrophobic	false
C26	CD1	LEU- 398	4.42	0	Hydrophobic	false
C29	CD2	LEU- 398	4.25	0	Hydrophobic	false
C38	CG	LEU- 398	3.8	0	Hydrophobic	false
C36	CD1	LEU- 398	3.71	0	Hydrophobic	false
C48	CD2	LEU- 398	3.8	0	Hydrophobic	false
C23	CD2	LEU- 405	4.11	0	Hydrophobic	false
C26	CD1	LEU- 405	4.04	0	Hydrophobic	false
C15	CG1	VAL- 491	4.34	0	Hydrophobic	false
C20	CG1	VAL- 491	4.38	0	Hydrophobic	false
C26	CG1	VAL- 491	4.18	0	Hydrophobic	false
C15	CE2	PHE- 495	4.07	0	Hydrophobic	false
C50	CG1	VAL- 498	4.02	0	Hydrophobic	false
C43	CD2	LEU- 500	3.72	0	Hydrophobic	false
C50	CD1	LEU- 500	3.99	0	Hydrophobic	false