scPDB - 2v95 entry

Protein Data Bank Entry:

PDB ID : 2v95

Resolution :1.930 Å

Experimental Method : X-ray

Deposition Date : 2007-08-21

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Corticosteroid-binding globulin
ID:	CBG_RAT
AC:	P31211
Organism:	Rattus norvegicus
Reign:	Eukaryota
TaxID:	10116
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	34.011
Number of residues:	29
Including
Standard Amino Acids:	27
Non Standard Amino Acids:	0
Water Molecules:	2
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.734	354.375

% Hydrophobic	% Polar
58.10	41.90
According to VolSite

Ligand :

HET Code:	HCY
Formula:	C21H30O5
Molecular weight:	362.460 g/mol
DrugBank ID:	DB00741
Buried Surface Area:	61.93 %
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
49.0489	-12.9742	9.14954

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
C6	CG1	VAL- 17	3.97	0	Hydrophobic	false
O4	NE2	GLN- 224	2.92	140.17	H-Bond (Protein Donor)	false
C16	CG2	THR- 232	3.95	0	Hydrophobic	false
C16	CE1	PHE- 234	4.09	0	Hydrophobic	false
C18	CZ	PHE- 234	4.44	0	Hydrophobic	false
C2	CD	ARG- 252	4.2	0	Hydrophobic	false
C19	CG	ARG- 252	3.82	0	Hydrophobic	false
C19	CG2	ILE- 255	3.98	0	Hydrophobic	false
C19	CB	ASP- 256	3.64	0	Hydrophobic	false
O2	OD1	ASP- 256	2.63	155.06	H-Bond (Ligand Donor)	false
C7	CD2	PHE- 357	4.1	0	Hydrophobic	false
C15	CG	PHE- 357	3.71	0	Hydrophobic	false
C16	CB	PHE- 357	4.07	0	Hydrophobic	false
C21	CD	LYS- 359	4.06	0	Hydrophobic	false
C16	CG	LYS- 359	4.22	0	Hydrophobic	false
C2	CZ3	TRP- 362	3.42	0	Hydrophobic	false
C7	CB	TRP- 362	3.91	0	Hydrophobic	false
C9	CD2	TRP- 362	3.88	0	Hydrophobic	false
C11	CE2	TRP- 362	4.09	0	Hydrophobic	false
O5	O	HOH- 2096	2.73	142.45	H-Bond (Ligand Donor)	false
O3	O	HOH- 2174	2.56	147.76	H-Bond (Ligand Donor)	false