scPDB - 1u0y entry

Protein Data Bank Entry:

PDB ID : 1u0y

Resolution :2.300 Å

Experimental Method : X-ray

Deposition Date : 2004-07-14

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:	28.195
Number of residues:	37
Including
Standard Amino Acids:	35
Non Standard Amino Acids:	0
Water Molecules:	2
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.890	496.125

% Hydrophobic	% Polar
42.18	57.82
According to VolSite

Ligand :

HET Code:	PA7
Formula:	C13H18N6O4
Molecular weight:	322.320 g/mol
DrugBank ID:	-
Buried Surface Area:	55.99 %
Polar Surface area:	148.41 Å2

Number of
H-Bond Acceptors:	8
H-Bond Donors:	4
Rings:	3
Aromatic rings:	2
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	4

Mass center Coordinates

X	Y	Z
25.8054	17.2197	22.379

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
C53	CE	MET- 85	3.47	0	Hydrophobic	false
N6	OD2	ASP- 149	2.94	162.27	H-Bond (Ligand Donor)	false
C1'	SD	MET- 154	3.63	0	Hydrophobic	false
C4'	CB	ASN- 162	4.25	0	Hydrophobic	false
C1'	CB	ASN- 162	4.18	0	Hydrophobic	false
O2'	ND2	ASN- 162	2.89	139.19	H-Bond (Protein Donor)	false
C4'	CD2	LEU- 163	4.29	0	Hydrophobic	false
C1'	CD2	LEU- 163	4.48	0	Hydrophobic	false
C53	CG2	THR- 171	3.65	0	Hydrophobic	false
C52	CG1	VAL- 197	3.61	0	Hydrophobic	false
C52	CE2	TYR- 200	3.39	0	Hydrophobic	false
O5'	O	HOH- 343	2.55	179.97	H-Bond (Protein Donor)	false
N1	O	HOH- 344	2.89	161.15	H-Bond (Protein Donor)	false