scPDB - 4gn8 entry

Protein Data Bank Entry:

PDB ID : 4gn8

Resolution :1.700 Å

Experimental Method : X-ray

Deposition Date : 2012-08-17

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Regucalcin
ID:	RGN_MOUSE
AC:	Q64374
Organism:	Mus musculus
Reign:	Eukaryota
TaxID:	10090
EC Number:	3.1.1.17

Chains:

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

Ligand binding site composition:

B-Factor:	20.910
Number of residues:	27
Including
Standard Amino Acids:	25
Non Standard Amino Acids:	1
Water Molecules:	1
Cofactors:
Metals:	CA

Cavity properties

Ligandability	Volume (Å3)
0.033	384.750

% Hydrophobic	% Polar
39.47	60.53
According to VolSite

Ligand :

HET Code:	ASO
Formula:	C6H12O5
Molecular weight:	164.156 g/mol
DrugBank ID:	-
Buried Surface Area:	70.02 %
Polar Surface area:	90.15 Å2

Number of
H-Bond Acceptors:	5
H-Bond Donors:	4
Rings:	1
Aromatic rings:	0
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	1

Mass center Coordinates

X	Y	Z
-45.9317	-27.4464	-3.44027

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
C3	SG	CYS- 16	4.47	0	Hydrophobic	false
O3	NH2	ARG- 101	2.8	175.27	H-Bond (Protein Donor)	false
O2	ND2	ASN- 103	2.99	165.87	H-Bond (Protein Donor)	false
O3	OD1	ASN- 103	2.76	133.51	H-Bond (Ligand Donor)	false
O4	OE2	GLU- 121	2.89	143.11	H-Bond (Ligand Donor)	false
O6	OE2	GLU- 121	2.91	172.8	H-Bond (Ligand Donor)	false
C6	CB	PRO- 124	3.86	0	Hydrophobic	false
O2	ND2	ASN- 154	3.07	150.75	H-Bond (Protein Donor)	false
C1	CD1	TYR- 219	4.28	0	Hydrophobic	false
C5	CE1	TYR- 219	4.03	0	Hydrophobic	false
C6	CZ	TYR- 219	3.77	0	Hydrophobic	false
O2	CA	CA- 301	2.16	0	Metal Acceptor	false
O4	O	HOH- 550	3.41	139.47	H-Bond (Ligand Donor)	false