scPDB - 1nhz entry

Protein Data Bank Entry:

PDB ID : 1nhz

Resolution :2.300 Å

Experimental Method : X-ray

Deposition Date : 2002-12-20

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:	6.770	9.010	9.130	0.780	10.000	14

List of CHEMBLId :

CHEMBL1276308

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:	15.396
Number of residues:	36
Including
Standard Amino Acids:	34
Non Standard Amino Acids:	0
Water Molecules:	2
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.553	607.500

% Hydrophobic	% Polar
61.11	38.89
According to VolSite

Ligand :

HET Code:	486
Formula:	C29H35NO2
Molecular weight:	429.594 g/mol
DrugBank ID:	DB00834
Buried Surface Area:	72.44 %
Polar Surface area:	40.54 Å2

Number of
H-Bond Acceptors:	3
H-Bond Donors:	1
Rings:	5
Aromatic rings:	1
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	1
Rotatable Bonds:	3

Mass center Coordinates

X	Y	Z
-2.23759	12.4224	3.39781

Binding mode :

What is Poseview ?

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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
O30	O	HOH- 121	3.17	179.97	H-Bond (Protein Donor)	false
C32	SD	MET- 560	4	0	Hydrophobic	false
C30	CE	MET- 560	3.79	0	Hydrophobic	false
C1	CD2	LEU- 563	3.55	0	Hydrophobic	false
C14	CB	LEU- 563	4.27	0	Hydrophobic	false
C32	CD1	LEU- 563	3.87	0	Hydrophobic	false
C1	CD2	LEU- 566	4.32	0	Hydrophobic	false
O30	NE2	GLN- 570	2.81	132.29	H-Bond (Protein Donor)	false
C28	CG2	VAL- 571	3.72	0	Hydrophobic	false
C28	CH2	TRP- 600	4.01	0	Hydrophobic	false
C19	CE	MET- 601	3.98	0	Hydrophobic	false
C15	SD	MET- 601	4.4	0	Hydrophobic	false
C8	SD	MET- 601	3.65	0	Hydrophobic	false
C7	CB	MET- 604	3.61	0	Hydrophobic	false
C6	CE	MET- 604	4.19	0	Hydrophobic	false
C22	CE	MET- 604	3.84	0	Hydrophobic	false
O30	NH2	ARG- 611	2.81	136.42	H-Bond (Protein Donor)	false
C1	CD1	PHE- 623	3.41	0	Hydrophobic	false
C32	CZ	PHE- 623	4.02	0	Hydrophobic	false
C32	SD	MET- 639	4.12	0	Hydrophobic	false
C32	CB	GLN- 642	3.93	0	Hydrophobic	false
C30	CB	GLN- 642	3.95	0	Hydrophobic	false
O3	OE1	GLN- 642	2.75	154.31	H-Bond (Ligand Donor)	false
C32	SG	CYS- 643	4.08	0	Hydrophobic	false
C32	CE	MET- 646	3.86	0	Hydrophobic	false
C16	CE	MET- 646	4.14	0	Hydrophobic	false
C8	SD	MET- 646	3.84	0	Hydrophobic	false
C31	CE	MET- 646	3.65	0	Hydrophobic	false
C15	SD	MET- 646	3.77	0	Hydrophobic	false
C8	CD1	LEU- 732	4.36	0	Hydrophobic	false
C15	CD2	LEU- 732	3.59	0	Hydrophobic	false
C16	CD1	TYR- 735	4.14	0	Hydrophobic	false
C29	CE1	PHE- 737	3.72	0	Hydrophobic	false