scPDB - 2hg1 entry

Protein Data Bank Entry:

PDB ID : 2hg1

Resolution :2.300 Å

Experimental Method : X-ray

Deposition Date : 2006-06-26

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Endoplasmin
ID:	ENPL_CANLF
AC:	P41148
Organism:	Canis lupus familiaris
Reign:	Eukaryota
TaxID:	9615
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	17.900
Number of residues:	39
Including
Standard Amino Acids:	34
Non Standard Amino Acids:	0
Water Molecules:	5
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.603	465.750

% Hydrophobic	% Polar
36.96	63.04
According to VolSite

Ligand :

HET Code:	N5O
Formula:	C12H16N6O5
Molecular weight:	324.293 g/mol
DrugBank ID:	-
Buried Surface Area:	56.4 %
Polar Surface area:	168.64 Å2

Number of
H-Bond Acceptors:	9
H-Bond Donors:	5
Rings:	3
Aromatic rings:	2
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	1
Rotatable Bonds:	4

Mass center Coordinates

X	Y	Z
-118.604	-38.6038	57.2136

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
N6	OD2	ASP- 149	2.84	167.69	H-Bond (Ligand Donor)	false
C1'	SD	MET- 154	3.73	0	Hydrophobic	false
N5'	O	ASN- 162	2.96	152.59	H-Bond (Ligand Donor)	false
C4'	CB	ASN- 162	3.92	0	Hydrophobic	false
C1'	CB	ASN- 162	4.11	0	Hydrophobic	false
C4'	CD2	LEU- 163	4.21	0	Hydrophobic	false
C52	CG1	VAL- 197	3.27	0	Hydrophobic	false
C52	CE2	TYR- 200	3.56	0	Hydrophobic	false
O53	O	HOH- 549	2.77	165.42	H-Bond (Ligand Donor)	false
O5'	O	HOH- 552	2.62	179.93	H-Bond (Protein Donor)	false