scPDB - 2nv7 entry

Protein Data Bank Entry:

PDB ID : 2nv7

Resolution :2.100 Å

Experimental Method : X-ray

Deposition Date : 2006-11-10

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Estrogen receptor beta
ID:	ESR2_HUMAN
AC:	Q92731
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:	25.549
Number of residues:	34
Including
Standard Amino Acids:	33
Non Standard Amino Acids:	0
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.741	320.625

% Hydrophobic	% Polar
81.05	18.95
According to VolSite

Ligand :

HET Code:	555
Formula:	C17H13NO2
Molecular weight:	263.291 g/mol
DrugBank ID:	DB07150
Buried Surface Area:	76.74 %
Polar Surface area:	52.82 Å2

Number of
H-Bond Acceptors:	3
H-Bond Donors:	2
Rings:	3
Aromatic rings:	3
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	2

Mass center Coordinates

X	Y	Z
25.2915	28.3418	9.5797

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
C5	CD1	LEU- 298	4	0	Hydrophobic	false
C9	CB	LEU- 298	4.19	0	Hydrophobic	false
C13	CD2	LEU- 301	3.85	0	Hydrophobic	false
C9	CB	ALA- 302	4.21	0	Hydrophobic	false
C12	CB	ALA- 302	4.25	0	Hydrophobic	false
O1	OE2	GLU- 305	3.35	131.33	H-Bond (Ligand Donor)	false
O1	OE1	GLU- 305	2.64	130.24	H-Bond (Ligand Donor)	false
C9	CE	MET- 336	3.9	0	Hydrophobic	false
C16	SD	MET- 336	3.93	0	Hydrophobic	false
C15	CB	LEU- 339	3.6	0	Hydrophobic	false
C3	CE	MET- 340	3.94	0	Hydrophobic	false
C16	CG	MET- 340	4.03	0	Hydrophobic	false
C14	CB	LEU- 343	4.46	0	Hydrophobic	false
C15	CD2	LEU- 343	4.19	0	Hydrophobic	false
O1	NH2	ARG- 346	3.35	165.1	H-Bond (Protein Donor)	false
C6	CD1	ILE- 373	3.65	0	Hydrophobic	false
C1	CG2	ILE- 376	3.68	0	Hydrophobic	false
C2	CD1	LEU- 380	3.95	0	Hydrophobic	false
O2	ND1	HIS- 475	2.66	144.63	H-Bond (Ligand Donor)	false