scPDB - 1pz0 entry

Protein Data Bank Entry:

PDB ID : 1pz0

Resolution :2.350 Å

Experimental Method : X-ray

Deposition Date : 2003-07-09

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Protein IolS
ID:	IOLS_BACSU
AC:	P46336
Organism:	Bacillus subtilis
Reign:	Bacteria
TaxID:	224308
EC Number:	1.1.1

Chains:

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

Ligand binding site composition:

B-Factor:	23.796
Number of residues:	40
Including
Standard Amino Acids:	40
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.093	833.625

% Hydrophobic	% Polar
42.11	57.89
According to VolSite

Ligand :

HET Code:	NAP
Formula:	C21H25N7O17P3
Molecular weight:	740.381 g/mol
DrugBank ID:	DB03461
Buried Surface Area:	43.97 %
Polar Surface area:	405.54 Å2

Number of
H-Bond Acceptors:	21
H-Bond Donors:	5
Rings:	5
Aromatic rings:	3
Anionic atoms:	4
Cationic atoms:	1
Rule of Five Violation:	2
Rotatable Bonds:	13

Mass center Coordinates

X	Y	Z
2.37725	4.48962	65.9839

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
N7N	OG	SER- 155	2.96	148.31	H-Bond (Ligand Donor)	false
O7N	ND2	ASN- 156	2.98	170.78	H-Bond (Protein Donor)	false
N7N	OE1	GLN- 175	3.01	155.19	H-Bond (Ligand Donor)	false
C2D	CE1	TYR- 203	3.64	0	Hydrophobic	false
C5N	CB	TYR- 203	3.72	0	Hydrophobic	false
DuAr	DuAr	TYR- 203	3.85	0	Aromatic Face/Face	false
O2N	N	PHE- 204	2.81	157.68	H-Bond (Protein Donor)	false
C3D	CD1	PHE- 204	3.97	0	Hydrophobic	false
O2A	N	LEU- 206	3.02	154.11	H-Bond (Protein Donor)	false
C1B	CD1	LEU- 206	4.43	0	Hydrophobic	false
C5B	CB	LEU- 206	3.74	0	Hydrophobic	false
O1A	N	SER- 208	2.73	145.84	H-Bond (Protein Donor)	false
O2X	NZ	LYS- 214	2.81	149.28	H-Bond (Protein Donor)	false
O2X	NZ	LYS- 214	2.81	0	Ionic (Protein Cationic)	false