scPDB - 1s9p entry

Protein Data Bank Entry:

PDB ID : 1s9p

Resolution :2.130 Å

Experimental Method : X-ray

Deposition Date : 2004-02-05

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Estrogen-related receptor gamma
ID:	ERR3_MOUSE
AC:	P62509
Organism:	Mus musculus
Reign:	Eukaryota
TaxID:	10090
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	36.801
Number of residues:	34
Including
Standard Amino Acids:	33
Non Standard Amino Acids:	0
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.606	661.500

% Hydrophobic	% Polar
63.27	36.73
According to VolSite

Ligand :

HET Code:	DES
Formula:	C18H20O2
Molecular weight:	268.350 g/mol
DrugBank ID:	DB00255
Buried Surface Area:	75.57 %
Polar Surface area:	40.46 Å2

Number of
H-Bond Acceptors:	2
H-Bond Donors:	2
Rings:	2
Aromatic rings:	2
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	1
Rotatable Bonds:	4

Mass center Coordinates

X	Y	Z
59.0537	63.8415	12.9455

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
O3	O	HOH- 135	3.01	121.87	H-Bond (Protein Donor)	false
CP4	CD2	LEU- 265	3.87	0	Hydrophobic	false
CP5	CB	LEU- 268	4.17	0	Hydrophobic	false
C5	CD2	LEU- 268	4.23	0	Hydrophobic	false
C8	CD1	LEU- 268	3.7	0	Hydrophobic	false
CP9	SG	CYS- 269	4.27	0	Hydrophobic	false
CP5	SG	CYS- 269	3.86	0	Hydrophobic	false
C4	CD2	LEU- 271	3.99	0	Hydrophobic	false
CP8	CB	ALA- 272	3.76	0	Hydrophobic	false
C5	CB	ALA- 272	3.95	0	Hydrophobic	false
O3	OE1	GLU- 275	3.09	127.82	H-Bond (Ligand Donor)	false
O3	OE2	GLU- 275	2.6	144.5	H-Bond (Ligand Donor)	false
CP8	CE	MET- 306	3.86	0	Hydrophobic	false
C1	SD	MET- 306	4.35	0	Hydrophobic	false
C2	CB	LEU- 309	3.5	0	Hydrophobic	false
C1	CD1	ILE- 310	4.37	0	Hydrophobic	false
C2	CG2	VAL- 313	3.53	0	Hydrophobic	false
C9	CE1	TYR- 326	3.6	0	Hydrophobic	false
C9	CD2	LEU- 345	4.02	0	Hydrophobic	false
CP2	CD2	LEU- 345	4.26	0	Hydrophobic	false
C9	CD1	ILE- 349	4.4	0	Hydrophobic	false
CP2	CB	HIS- 434	4.04	0	Hydrophobic	false
OP3	O	HIS- 434	3.45	131.59	H-Bond (Ligand Donor)	false
OP3	ND1	HIS- 434	2.68	142.84	H-Bond (Ligand Donor)	false
CP9	CD1	PHE- 435	4.32	0	Hydrophobic	false
CP2	CB	PHE- 435	3.82	0	Hydrophobic	false
CP3	CG1	ILE- 438	4.23	0	Hydrophobic	false