scPDB - 1lsu entry

Protein Data Bank Entry:

PDB ID : 1lsu

Resolution :2.850 Å

Experimental Method : X-ray

Deposition Date : 2002-05-18

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Ktr system potassium uptake protein A
ID:	KTRA_BACSU
AC:	O32080
Organism:	Bacillus subtilis
Reign:	Bacteria
TaxID:	224308
EC Number:	/

Chains:

Chain Name:	Percentage of Residues within binding site
A	92 %
B	8 %

Ligand binding site composition:

B-Factor:	70.939
Number of residues:	40
Including
Standard Amino Acids:	39
Non Standard Amino Acids:	1
Water Molecules:	0
Cofactors:	NAI
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.193	371.250

% Hydrophobic	% Polar
54.55	45.45
According to VolSite

Ligand :

HET Code:	NAI
Formula:	C21H27N7O14P2
Molecular weight:	663.425 g/mol
DrugBank ID:	DB00157
Buried Surface Area:	60 %
Polar Surface area:	342.9 Å2

Number of
H-Bond Acceptors:	19
H-Bond Donors:	6
Rings:	5
Aromatic rings:	2
Anionic atoms:	2
Cationic atoms:	0
Rule of Five Violation:	3
Rotatable Bonds:	11

Mass center Coordinates

X	Y	Z
44.0248	52.4005	18.7397

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
O3B	OD1	ASP- 36	2.76	166	H-Bond (Ligand Donor)	false
O2B	OD2	ASP- 36	2.65	160.92	H-Bond (Ligand Donor)	false
O2B	OD1	ASP- 36	3.47	131.3	H-Bond (Ligand Donor)	false
C2B	CG1	ILE- 37	4.24	0	Hydrophobic	false
C5D	CB	ALA- 80	4.38	0	Hydrophobic	false
C4N	CG1	ILE- 82	3.7	0	Hydrophobic	false
N7N	OG	SER- 85	3.38	126.55	H-Bond (Ligand Donor)	false
O2D	NZ	LYS- 103	3.35	130.81	H-Bond (Protein Donor)	false
C4N	CB	GLN- 105	3.89	0	Hydrophobic	false
C1D	CG	GLN- 105	3.42	0	Hydrophobic	false