scPDB - 2ewp entry

Protein Data Bank Entry:

PDB ID : 2ewp

Resolution :2.300 Å

Experimental Method : X-ray

Deposition Date : 2005-11-04

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_HUMAN
AC:	P62508
Organism:	Homo sapiens
Reign:	Eukaryota
TaxID:	9606
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	58.299
Number of residues:	42
Including
Standard Amino Acids:	41
Non Standard Amino Acids:	0
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.624	678.375

% Hydrophobic	% Polar
68.16	31.84
According to VolSite

Ligand :

HET Code:	TXF
Formula:	C27H32NO3
Molecular weight:	418.548 g/mol
DrugBank ID:	-
Buried Surface Area:	76.41 %
Polar Surface area:	54.13 Å2

Number of
H-Bond Acceptors:	3
H-Bond Donors:	3
Rings:	3
Aromatic rings:	3
Anionic atoms:	0
Cationic atoms:	1
Rule of Five Violation:	0
Rotatable Bonds:	10

Mass center Coordinates

X	Y	Z
18.034	27.6708	52.9353

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
C21	CD2	LEU- 265	3.92	0	Hydrophobic	false
C22	CD1	LEU- 268	4.09	0	Hydrophobic	false
C13	CD1	LEU- 268	4.14	0	Hydrophobic	false
C7	CB	LEU- 268	3.92	0	Hydrophobic	false
C24	CD2	LEU- 268	4.1	0	Hydrophobic	false
C6	SG	CYS- 269	3.93	0	Hydrophobic	false
C25	CD2	LEU- 271	4.03	0	Hydrophobic	false
C3	CB	ALA- 272	4.06	0	Hydrophobic	false
C24	CB	ALA- 272	3.87	0	Hydrophobic	false
C10	CB	ALA- 272	3.3	0	Hydrophobic	false
N1	OD1	ASP- 273	2.85	172.22	H-Bond (Ligand Donor)	false
N1	OD1	ASP- 273	2.85	0	Ionic (Ligand Cationic)	false
N1	OD2	ASP- 273	3.67	0	Ionic (Ligand Cationic)	false
O29	OE1	GLU- 275	2.65	134.7	H-Bond (Ligand Donor)	false
C3	CD1	LEU- 276	4.35	0	Hydrophobic	false
C18	CE	MET- 306	3.82	0	Hydrophobic	false
C9	CE	MET- 306	3.91	0	Hydrophobic	false
C27	CB	LEU- 309	3.64	0	Hydrophobic	false
C9	CD1	LEU- 309	3.7	0	Hydrophobic	false
C27	CG2	VAL- 313	3.61	0	Hydrophobic	false
C13	CE1	TYR- 326	4	0	Hydrophobic	false
C15	CE1	TYR- 326	4.33	0	Hydrophobic	false
O16	OH	TYR- 326	2.67	140.21	H-Bond (Protein Donor)	false
C21	CD2	LEU- 342	3.62	0	Hydrophobic	false
C14	CD2	LEU- 345	3.71	0	Hydrophobic	false
C15	CD1	ILE- 349	3.49	0	Hydrophobic	false
C20	CB	HIS- 434	4.4	0	Hydrophobic	false
C19	CB	PHE- 435	3.95	0	Hydrophobic	false
C3	CE1	PHE- 435	3.66	0	Hydrophobic	false
C20	CD1	ILE- 438	3.96	0	Hydrophobic	false
C6	CD1	LEU- 440	4.06	0	Hydrophobic	false
C20	CD1	LEU- 440	3.47	0	Hydrophobic	false