scPDB - 1x2e entry

Protein Data Bank Entry:

PDB ID : 1x2e

Resolution :2.400 Å

Experimental Method : X-ray

Deposition Date : 2005-04-22

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Proline iminopeptidase
ID:	PIP_SERMA
AC:	O32449
Organism:	Serratia marcescens
Reign:	Bacteria
TaxID:	615
EC Number:	3.4.11.5

Chains:

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

Ligand binding site composition:

B-Factor:	27.787
Number of residues:	28
Including
Standard Amino Acids:	27
Non Standard Amino Acids:	0
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.303	536.625

% Hydrophobic	% Polar
38.99	61.01
According to VolSite

Ligand :

HET Code:	ATX
Formula:	C9H16N3O2
Molecular weight:	198.242 g/mol
DrugBank ID:	DB07391
Buried Surface Area:	56.65 %
Polar Surface area:	83.63 Å2

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

Mass center Coordinates

X	Y	Z
22.4387	1.85079	-8.77386

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
N	O	GLY- 46	2.98	148.25	H-Bond (Ligand Donor)	false
O	N	GLY- 46	2.71	165.4	H-Bond (Protein Donor)	false
O	N	TRP- 114	2.64	157.15	H-Bond (Protein Donor)	false
CB	CB	TRP- 114	4.4	0	Hydrophobic	false
CB	CE1	PHE- 139	3.59	0	Hydrophobic	false
N	OE2	GLU- 204	2.96	0	Ionic (Ligand Cationic)	false
C8	CG2	VAL- 208	4.02	0	Hydrophobic	false
CB	CZ	PHE- 236	4.46	0	Hydrophobic	false