scPDB - 4jbs entry

Protein Data Bank Entry:

PDB ID : 4jbs

Resolution :2.790 Å

Experimental Method : X-ray

Deposition Date : 2013-02-20

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Endoplasmic reticulum aminopeptidase 2
ID:	ERAP2_HUMAN
AC:	Q6P179
Organism:	Homo sapiens
Reign:	Eukaryota
TaxID:	9606
EC Number:	3.4.11

Chains:

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

Ligand binding site composition:

B-Factor:	32.938
Number of residues:	35
Including
Standard Amino Acids:	34
Non Standard Amino Acids:	1
Water Molecules:	0
Cofactors:
Metals:	ZN

Cavity properties

Ligandability	Volume (Å3)
1.007	1454.625

% Hydrophobic	% Polar
40.37	59.63
According to VolSite

Ligand :

HET Code:	P52
Formula:	C27H37N4O4P
Molecular weight:	512.581 g/mol
DrugBank ID:	-
Buried Surface Area:	56.93 %
Polar Surface area:	165.56 Å2

Number of
H-Bond Acceptors:	4
H-Bond Donors:	4
Rings:	3
Aromatic rings:	3
Anionic atoms:	1
Cationic atoms:	1
Rule of Five Violation:	1
Rotatable Bonds:	13

Mass center Coordinates

X	Y	Z
19.7868	0.669111	2.58797

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
C3	CB	GLU- 200	4	0	Hydrophobic	false
N1	OE1	GLU- 200	2.81	158.51	H-Bond (Ligand Donor)	false
N1	OE1	GLU- 200	2.81	0	Ionic (Ligand Cationic)	false
C1	CB	PRO- 333	4.1	0	Hydrophobic	false
C1	SD	MET- 336	4.22	0	Hydrophobic	false
N1	OE1	GLU- 337	3.68	0	Ionic (Ligand Cationic)	false
N1	OE2	GLU- 337	2.72	0	Ionic (Ligand Cationic)	false
N1	OE2	GLU- 337	2.72	158.02	H-Bond (Ligand Donor)	false
C15	CB	VAL- 367	3.67	0	Hydrophobic	false
C15	CB	HIS- 370	4.13	0	Hydrophobic	false
N1	OE2	GLU- 393	3.26	167.11	H-Bond (Ligand Donor)	false
N1	OE2	GLU- 393	3.26	0	Ionic (Ligand Cationic)	false
C6	CB	PHE- 450	4.24	0	Hydrophobic	false
O2	OH	TYR- 455	2.73	162.98	H-Bond (Protein Donor)	false
C16	CE2	TYR- 455	4.01	0	Hydrophobic	false
C19	CG	TYR- 892	4.07	0	Hydrophobic	false
C24	CZ	TYR- 892	3.45	0	Hydrophobic	false
O1	ZN	ZN- 1008	2.54	0	Metal Acceptor	false
O2	ZN	ZN- 1008	2.18	0	Metal Acceptor	false