scPDB - 2z71 entry

Protein Data Bank Entry:

PDB ID : 2z71

Resolution :2.600 Å

Experimental Method : X-ray

Deposition Date : 2007-08-10

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Penicillin acylase
ID:	PAC_LYSSH
AC:	P12256
Organism:	Lysinibacillus sphaericus
Reign:	Bacteria
TaxID:	1421
EC Number:	3.5.1.11

Chains:

Chain Name:	Percentage of Residues within binding site
A	84 %
C	16 %

Ligand binding site composition:

B-Factor:	50.897
Number of residues:	25
Including
Standard Amino Acids:	25
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.716	546.750

% Hydrophobic	% Polar
40.74	59.26
According to VolSite

Ligand :

HET Code:	PNV
Formula:	C16H17N2O5S
Molecular weight:	349.382 g/mol
DrugBank ID:	DB00417
Buried Surface Area:	50.24 %
Polar Surface area:	124.07 Å2

Number of
H-Bond Acceptors:	6
H-Bond Donors:	1
Rings:	3
Aromatic rings:	1
Anionic atoms:	1
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	5

Mass center Coordinates

X	Y	Z
13.8708	52.6749	37.4662

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
C2	CD1	PHE- 21	4.22	0	Hydrophobic	false
S11	CG2	THR- 22	4.22	0	Hydrophobic	false
C15	CG2	THR- 22	3.77	0	Hydrophobic	false
C2	CD2	TYR- 82	4.3	0	Hydrophobic	false
C24	CB	TYR- 82	3.72	0	Hydrophobic	false
C22	CB	ASN- 175	3.69	0	Hydrophobic	false
O17	NE2	GLN- 212	3.15	123.44	H-Bond (Protein Donor)	false
C20	CB	GLN- 212	3.97	0	Hydrophobic	false
C22	CG	PRO- 225	3.37	0	Hydrophobic	false
C15	CG2	THR- 268	4.21	0	Hydrophobic	false