scPDB - 2g5o entry

Protein Data Bank Entry:

PDB ID : 2g5o

Resolution :2.300 Å

Experimental Method : X-ray

Deposition Date : 2006-02-23

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Estrogen receptor
ID:	ESR1_HUMAN
AC:	P03372
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:	44.424
Number of residues:	35
Including
Standard Amino Acids:	34
Non Standard Amino Acids:	0
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.655	351.000

% Hydrophobic	% Polar
77.88	22.12
According to VolSite

Ligand :

HET Code:	DRQ
Formula:	C22H30O2
Molecular weight:	326.472 g/mol
DrugBank ID:	DB07678
Buried Surface Area:	77.63 %
Polar Surface area:	40.46 Å2

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

Mass center Coordinates

X	Y	Z
-32.8982	-4.90592	21.6047

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
CAQ	CE	MET- 343	4.32	0	Hydrophobic	false
CAM	CE	MET- 343	4.13	0	Hydrophobic	false
CAX	CD1	LEU- 346	3.64	0	Hydrophobic	false
CAS	CG	LEU- 346	4.46	0	Hydrophobic	false
CAQ	CB	LEU- 346	4.22	0	Hydrophobic	false
CAX	CD2	LEU- 349	3.36	0	Hydrophobic	false
CAW	CG	LEU- 349	3.32	0	Hydrophobic	false
CAD	CB	ALA- 350	4	0	Hydrophobic	false
OAB	OE2	GLU- 353	2.83	145.8	H-Bond (Ligand Donor)	false
CAP	CD1	LEU- 384	4.09	0	Hydrophobic	false
CAI	CD1	LEU- 384	4.16	0	Hydrophobic	false
CAC	CD1	LEU- 387	4.08	0	Hydrophobic	false
CAA	CB	LEU- 387	3.92	0	Hydrophobic	false
CAK	CE	MET- 388	4.22	0	Hydrophobic	false
CAH	CE	MET- 388	3.91	0	Hydrophobic	false
CAG	CG	MET- 388	3.75	0	Hydrophobic	false
CAA	CB	LEU- 391	4.47	0	Hydrophobic	false
CAE	CD2	LEU- 391	3.64	0	Hydrophobic	false
OAB	NH2	ARG- 394	3.14	147.51	H-Bond (Protein Donor)	false
CAS	CE2	PHE- 404	4.27	0	Hydrophobic	false
CAW	CD2	PHE- 404	3.22	0	Hydrophobic	false
CAG	CE2	PHE- 404	4.12	0	Hydrophobic	false
CAJ	CE	MET- 421	3.66	0	Hydrophobic	false
CAK	CG2	ILE- 424	4.14	0	Hydrophobic	false
CAH	CD1	LEU- 428	4.1	0	Hydrophobic	false
OAN	ND1	HIS- 524	3.05	158.46	H-Bond (Ligand Donor)	false
CAL	CB	HIS- 524	4	0	Hydrophobic	false
CAP	CB	LEU- 525	4.03	0	Hydrophobic	false