scPDB - 1zky entry

Protein Data Bank Entry:

PDB ID : 1zky

Resolution :2.250 Å

Experimental Method : X-ray

Deposition Date : 2005-05-04

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:	20.747
Number of residues:	32
Including
Standard Amino Acids:	31
Non Standard Amino Acids:	0
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.639	354.375

% Hydrophobic	% Polar
73.33	26.67
According to VolSite

Ligand :

HET Code:	689
Formula:	C18H24O3
Molecular weight:	288.381 g/mol
DrugBank ID:	DB07195
Buried Surface Area:	72.53 %
Polar Surface area:	49.69 Å2

Number of
H-Bond Acceptors:	3
H-Bond Donors:	2
Rings:	3
Aromatic rings:	1
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	2

Mass center Coordinates

X	Y	Z
-32.8561	-4.90105	21.108

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
OAG	O	HOH- 89	3.09	135.51	H-Bond (Protein Donor)	false
CAT	SD	MET- 343	4.33	0	Hydrophobic	false
CAN	CD1	LEU- 346	4.43	0	Hydrophobic	false
CAM	CB	LEU- 346	3.99	0	Hydrophobic	false
CAI	CB	LEU- 346	4.23	0	Hydrophobic	false
CAE	CB	LEU- 346	4.48	0	Hydrophobic	false
CAF	CD2	LEU- 349	4.23	0	Hydrophobic	false
CAR	CB	ALA- 350	3.75	0	Hydrophobic	false
CAF	CB	ALA- 350	4.16	0	Hydrophobic	false
OAG	OE1	GLU- 353	2.55	161.53	H-Bond (Ligand Donor)	false
OAG	OE2	GLU- 353	3.27	133.6	H-Bond (Ligand Donor)	false
CAR	CD1	LEU- 384	3.88	0	Hydrophobic	false
CAS	CD2	LEU- 384	4.37	0	Hydrophobic	false
CAR	CD1	LEU- 387	4.43	0	Hydrophobic	false
CAB	CB	LEU- 387	3.87	0	Hydrophobic	false
CAS	CE	MET- 388	4.01	0	Hydrophobic	false
CAC	CD2	LEU- 391	3.92	0	Hydrophobic	false
OAG	NH2	ARG- 394	3.3	147.18	H-Bond (Protein Donor)	false
CAN	CE1	PHE- 404	3.89	0	Hydrophobic	false
CAD	CE1	PHE- 404	3.39	0	Hydrophobic	false
CAN	SD	MET- 421	4.41	0	Hydrophobic	false
CAT	SD	MET- 421	3.68	0	Hydrophobic	false
CAN	CE2	PHE- 425	4.47	0	Hydrophobic	false
OAU	ND1	HIS- 524	2.87	172.22	H-Bond (Ligand Donor)	false
CAP	CB	LEU- 525	4.06	0	Hydrophobic	false