scPDB - 4p6w entry

Protein Data Bank Entry:

PDB ID : 4p6w

Resolution :1.950 Å

Experimental Method : X-ray

Deposition Date : 2014-03-25

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Glucocorticoid receptor
ID:	GCR_HUMAN
AC:	P04150
Organism:	Homo sapiens
Reign:	Eukaryota
TaxID:	9606
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	35.481
Number of residues:	44
Including
Standard Amino Acids:	42
Non Standard Amino Acids:	0
Water Molecules:	2
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.875	496.125

% Hydrophobic	% Polar
68.03	31.97
According to VolSite

Ligand :

HET Code:	MOF
Formula:	C27H30Cl2O6
Molecular weight:	521.429 g/mol
DrugBank ID:	DB00764
Buried Surface Area:	78.69 %
Polar Surface area:	93.81 Å2

Number of
H-Bond Acceptors:	5
H-Bond Donors:	1
Rings:	5
Aromatic rings:	1
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	1
Rotatable Bonds:	5

Mass center Coordinates

X	Y	Z
27.0036	-52.5329	-36.6251

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
C12	CG	MET- 560	3.89	0	Hydrophobic	false
CL18	CB	MET- 560	4.3	0	Hydrophobic	false
CL25	CB	LEU- 563	4.02	0	Hydrophobic	false
C15	CB	LEU- 563	4.06	0	Hydrophobic	false
O21	OD1	ASN- 564	2.68	160.31	H-Bond (Ligand Donor)	false
O35	NE2	GLN- 570	3.3	134.01	H-Bond (Protein Donor)	false
C31	CZ3	TRP- 600	3.67	0	Hydrophobic	false
C8	CE	MET- 601	4.25	0	Hydrophobic	false
C20	SD	MET- 601	3.7	0	Hydrophobic	false
C9	CE	MET- 601	3.87	0	Hydrophobic	false
C26	CB	MET- 604	3.69	0	Hydrophobic	false
C31	CB	MET- 604	4.02	0	Hydrophobic	false
CL25	CE2	PHE- 623	3.7	0	Hydrophobic	false
C10	CG	GLN- 642	3.56	0	Hydrophobic	false
C20	SD	MET- 646	4.44	0	Hydrophobic	false
C10	CE	MET- 646	4.21	0	Hydrophobic	false
C9	CB	LEU- 732	4.27	0	Hydrophobic	false
C10	CD2	LEU- 732	4.01	0	Hydrophobic	false
C10	CD1	TYR- 735	4.08	0	Hydrophobic	false
C8	SG	CYS- 736	3.73	0	Hydrophobic	false
CL18	CG2	THR- 739	3.67	0	Hydrophobic	false
CL18	CG2	ILE- 747	3.88	0	Hydrophobic	false
CL18	CZ	PHE- 749	3.46	0	Hydrophobic	false
O35	O	HOH- 938	3.25	155.95	H-Bond (Protein Donor)	false