scPDB - 4pl4 entry

Protein Data Bank Entry:

PDB ID : 4pl4

Resolution :3.000 Å

Experimental Method : X-ray

Deposition Date : 2014-05-16

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Serine/threonine-protein kinase/endoribonuclease IRE1
ID:	ERN1_MOUSE
AC:	Q9EQY0
Organism:	Mus musculus
Reign:	Eukaryota
TaxID:	10090
EC Number:	2.7.11.1

Chains:

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

Ligand binding site composition:

B-Factor:	91.590
Number of residues:	29
Including
Standard Amino Acids:	28
Non Standard Amino Acids:	1
Water Molecules:	0
Cofactors:
Metals:	MG

Cavity properties

Ligandability	Volume (Å3)
0.991	830.250

% Hydrophobic	% Polar
47.15	52.85
According to VolSite

Ligand :

HET Code:	ADP
Formula:	C10H12N5O10P2
Molecular weight:	424.177 g/mol
DrugBank ID:	-
Buried Surface Area:	61.98 %
Polar Surface area:	260.7 Å2

Number of
H-Bond Acceptors:	14
H-Bond Donors:	3
Rings:	3
Aromatic rings:	2
Anionic atoms:	3
Cationic atoms:	0
Rule of Five Violation:	1
Rotatable Bonds:	6

Mass center Coordinates

X	Y	Z
37.5213	-3.56596	152.195

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
C1'	CB	VAL- 586	4.43	0	Hydrophobic	false
C5'	CG2	VAL- 586	3.97	0	Hydrophobic	false
O1A	NZ	LYS- 599	3.21	164.46	H-Bond (Protein Donor)	false
O1A	NZ	LYS- 599	3.21	0	Ionic (Protein Cationic)	false
O2A	NZ	LYS- 599	3.35	0	Ionic (Protein Cationic)	false
N6	O	GLU- 643	3.28	153.73	H-Bond (Ligand Donor)	false
C2'	CG2	THR- 648	4.15	0	Hydrophobic	false
O1B	NZ	LYS- 690	2.58	165.55	H-Bond (Protein Donor)	false
O1B	NZ	LYS- 690	2.58	0	Ionic (Protein Cationic)	false
O1B	MG	MG- 1002	2.59	0	Metal Acceptor	false
O1A	MG	MG- 1002	2.72	0	Metal Acceptor	false
O3A	MG	MG- 1002	2.58	0	Metal Acceptor	false