scPDB - 4iwf entry

Protein Data Bank Entry:

PDB ID : 4iwf

Resolution :1.930 Å

Experimental Method : X-ray

Deposition Date : 2013-01-23

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:	45.619
Number of residues:	32
Including
Standard Amino Acids:	31
Non Standard Amino Acids:	0
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.167	256.500

% Hydrophobic	% Polar
69.74	30.26
According to VolSite

Ligand :

HET Code:	15Q
Formula:	C13H9ClFNO3
Molecular weight:	281.667 g/mol
DrugBank ID:	-
Buried Surface Area:	79.51 %
Polar Surface area:	73.05 Å2

Number of
H-Bond Acceptors:	4
H-Bond Donors:	3
Rings:	2
Aromatic rings:	2
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	2

Mass center Coordinates

X	Y	Z
3.75889	4.30705	-6.20305

Binding mode :

What is Poseview ?

2D View
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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
CAK	CB	LEU- 346	4.31	0	Hydrophobic	false
CAS	CD1	LEU- 346	4.32	0	Hydrophobic	false
FAD	CG	LEU- 349	3.46	0	Hydrophobic	false
CL	CB	ALA- 350	4.09	0	Hydrophobic	false
FAD	CB	ALA- 350	3.85	0	Hydrophobic	false
CL	CD1	LEU- 384	4.33	0	Hydrophobic	false
CAG	CB	LEU- 387	3.91	0	Hydrophobic	false
CAI	CG	MET- 388	4.22	0	Hydrophobic	false
CAH	CE	MET- 388	4.02	0	Hydrophobic	false
CAG	CD2	LEU- 391	3.83	0	Hydrophobic	false
OAB	NH2	ARG- 394	3.46	138.57	H-Bond (Protein Donor)	false
FAD	CD1	PHE- 404	4.47	0	Hydrophobic	false
CAH	SD	MET- 421	4.21	0	Hydrophobic	false
CAN	CE	MET- 421	3.86	0	Hydrophobic	false
CAH	CG2	ILE- 424	4.14	0	Hydrophobic	false
CAH	CD1	LEU- 428	4.3	0	Hydrophobic	false
OAB	O	HOH- 708	3.47	129.65	H-Bond (Protein Donor)	false