scPDB - 1p93 entry

Protein Data Bank Entry:

PDB ID : 1p93

Resolution :2.700 Å

Experimental Method : X-ray

Deposition Date : 2003-05-09

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:	7.720	8.740	8.920	0.350	9.160	16

List of CHEMBLId :

CHEMBL384467

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
B	100 %

Ligand binding site composition:

B-Factor:	63.904
Number of residues:	38
Including
Standard Amino Acids:	38
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.722	614.250

% Hydrophobic	% Polar
66.48	33.52
According to VolSite

Ligand :

HET Code:	DEX
Formula:	C22H29FO5
Molecular weight:	392.461 g/mol
DrugBank ID:	DB01234
Buried Surface Area:	76.97 %
Polar Surface area:	94.83 Å2

Number of
H-Bond Acceptors:	5
H-Bond Donors:	3
Rings:	4
Aromatic rings:	0
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	2

Mass center Coordinates

X	Y	Z
54.2055	7.40507	39.4014

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
C17	CE	MET- 560	4.27	0	Hydrophobic	false
C21	CE	MET- 560	3.75	0	Hydrophobic	false
F1	CB	LEU- 563	4.38	0	Hydrophobic	false
C11	CB	LEU- 563	3.88	0	Hydrophobic	false
O2	OD1	ASN- 564	3.38	165.99	H-Bond (Ligand Donor)	false
O1	NE2	GLN- 570	3.34	150.05	H-Bond (Protein Donor)	false
C19	CZ3	TRP- 600	4.34	0	Hydrophobic	false
C8	SD	MET- 601	3.92	0	Hydrophobic	false
C18	CE	MET- 601	4.12	0	Hydrophobic	false
C7	SD	MET- 601	3.59	0	Hydrophobic	false
C15	CE	MET- 601	3.88	0	Hydrophobic	false
C6	CB	MET- 604	3.7	0	Hydrophobic	false
C19	CB	MET- 604	3.84	0	Hydrophobic	false
C6	CB	ALA- 605	4.32	0	Hydrophobic	false
F1	CE1	PHE- 623	3.23	0	Hydrophobic	false
C22	CB	GLN- 642	4.08	0	Hydrophobic	false
O3	OE1	GLN- 642	3.28	161.27	H-Bond (Ligand Donor)	false
F1	CE	MET- 646	3.93	0	Hydrophobic	false
C7	CE	MET- 646	3.5	0	Hydrophobic	false
C15	CB	LEU- 732	4.12	0	Hydrophobic	false
C22	CD2	LEU- 732	4.14	0	Hydrophobic	false
C18	SG	CYS- 736	3.6	0	Hydrophobic	false
C16	CB	CYS- 736	4.42	0	Hydrophobic	false
O4	OG1	THR- 739	3.48	132.56	H-Bond (Protein Donor)	false
O5	OG1	THR- 739	2.74	157.2	H-Bond (Protein Donor)	false