scPDB - 2wec entry

Protein Data Bank Entry:

PDB ID : 2wec

Resolution :1.500 Å

Experimental Method : X-ray

Deposition Date : 1998-02-03

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Penicillopepsin-1
ID:	PENP_PENJA
AC:	P00798
Organism:	Penicillium janthinellum
Reign:	Eukaryota
TaxID:	5079
EC Number:	3.4.23.20

Chains:

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

Ligand binding site composition:

B-Factor:	12.052
Number of residues:	37
Including
Standard Amino Acids:	35
Non Standard Amino Acids:	0
Water Molecules:	2
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.617	786.375

% Hydrophobic	% Polar
39.48	60.52
According to VolSite

Ligand :

HET Code:	PP5
Formula:	C28H32N2O7P
Molecular weight:	539.537 g/mol
DrugBank ID:	-
Buried Surface Area:	43.87 %
Polar Surface area:	143.66 Å2

Number of
H-Bond Acceptors:	7
H-Bond Donors:	2
Rings:	3
Aromatic rings:	3
Anionic atoms:	1
Cationic atoms:	0
Rule of Five Violation:	1
Rotatable Bonds:	13

Mass center Coordinates

X	Y	Z
18.3191	7.81682	21.8304

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
C11	CG	GLU- 15	4.28	0	Hydrophobic	false
OE	N	GLY- 76	3.04	147.61	H-Bond (Protein Donor)	false
NL	OD2	ASP- 77	2.97	159.63	H-Bond (Ligand Donor)	false
OH	N	ASP- 77	2.86	158.21	H-Bond (Protein Donor)	false
CS	CE1	PHE- 190	3.96	0	Hydrophobic	false
CS	CD1	ILE- 211	4	0	Hydrophobic	false
C11	CB	THR- 217	3.95	0	Hydrophobic	false
NV	OG1	THR- 217	3.13	164.43	H-Bond (Ligand Donor)	false
OV	N	THR- 217	2.98	164.94	H-Bond (Protein Donor)	false
C5	CD1	LEU- 218	3.59	0	Hydrophobic	false
C6	CD1	LEU- 218	3.6	0	Hydrophobic	false
C10	CD1	LEU- 218	3.81	0	Hydrophobic	false
C9	CD2	LEU- 220	3.74	0	Hydrophobic	false
CD2	CD1	LEU- 220	4.01	0	Hydrophobic	false
C3	CD2	LEU- 284	3.8	0	Hydrophobic	false
CZ	CG2	ILE- 293	4.06	0	Hydrophobic	false
CE1	CD1	ILE- 293	3.94	0	Hydrophobic	false
CB	CG1	ILE- 297	4.14	0	Hydrophobic	false