scPDB - 1uop entry

Protein Data Bank Entry:

PDB ID : 1uop

Resolution :1.850 Å

Experimental Method : X-ray

Deposition Date : 2003-09-22

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Prolyl endopeptidase
ID:	PPCE_PIG
AC:	P23687
Organism:	Sus scrofa
Reign:	Eukaryota
TaxID:	9823
EC Number:	3.4.21.26

Chains:

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

Ligand binding site composition:

B-Factor:	10.606
Number of residues:	25
Including
Standard Amino Acids:	25
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.641	961.875

% Hydrophobic	% Polar
33.33	66.67
According to VolSite

Ligand :

HET Code:	GLY_PHE_GLU_PRO
Formula:	C21H27N4O7
Molecular weight:	447.462 g/mol
DrugBank ID:	-
Buried Surface Area:	54.39 %
Polar Surface area:	186.4 Å2

Number of
H-Bond Acceptors:	7
H-Bond Donors:	3
Rings:	2
Aromatic rings:	1
Anionic atoms:	2
Cationic atoms:	1
Rule of Five Violation:	1
Rotatable Bonds:	11

Mass center Coordinates

X	Y	Z
40.8663	37.5841	85.7612

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
CB	CE1	PHE- 173	3.49	0	Hydrophobic	false
CD2	CB	PHE- 173	4.3	0	Hydrophobic	false
CZ	SD	MET- 235	4.21	0	Hydrophobic	false
CD2	CE	MET- 235	3.74	0	Hydrophobic	false
CB	SG	CYS- 255	4.36	0	Hydrophobic	false
CE1	SG	CYS- 255	3.74	0	Hydrophobic	false
CB	CD1	PHE- 476	4.05	0	Hydrophobic	false
CG	CE2	PHE- 476	3.49	0	Hydrophobic	false
CB	CB	ALA- 554	3.99	0	Hydrophobic	false
O	N	ASN- 555	3.01	165.8	H-Bond (Protein Donor)	false
CG	CB	ASN- 555	4.14	0	Hydrophobic	false
CB	CG2	VAL- 580	3.86	0	Hydrophobic	false
CB	CG1	ILE- 591	3.66	0	Hydrophobic	false
CD1	CB	ALA- 594	3.69	0	Hydrophobic	false
O	NE1	TRP- 595	2.85	159.09	H-Bond (Protein Donor)	false
CB	CE2	TRP- 595	3.85	0	Hydrophobic	false
CG	CD2	TRP- 595	3.82	0	Hydrophobic	false
O	NH1	ARG- 643	2.85	156.1	H-Bond (Protein Donor)	false
CB	CG2	VAL- 644	3.83	0	Hydrophobic	false
OXT	NE2	HIS- 680	3.15	156.89	H-Bond (Protein Donor)	false