scPDB - 2iut entry

Protein Data Bank Entry:

PDB ID : 2iut

Resolution :2.250 Å

Experimental Method : X-ray

Deposition Date : 2006-06-07

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	DNA translocase FtsK
ID:	FTSK_PSEAE
AC:	Q9I0M3
Organism:	Pseudomonas aeruginosa
Reign:	Bacteria
TaxID:	208964
EC Number:	/

Chains:

Chain Name:	Percentage of Residues within binding site
A	70 %
B	30 %

Ligand binding site composition:

B-Factor:	25.056
Number of residues:	41
Including
Standard Amino Acids:	39
Non Standard Amino Acids:	1
Water Molecules:	1
Cofactors:
Metals:	MG

Cavity properties

Ligandability	Volume (Å3)
0.226	2534.625

% Hydrophobic	% Polar
47.00	53.00
According to VolSite

Ligand :

HET Code:	AGS
Formula:	C10H14N5O12P3S
Molecular weight:	521.231 g/mol
DrugBank ID:	DB02930
Buried Surface Area:	66.8 %
Polar Surface area:	329.24 Å2

Number of
H-Bond Acceptors:	17
H-Bond Donors:	5
Rings:	3
Aromatic rings:	2
Anionic atoms:	2
Cationic atoms:	0
Rule of Five Violation:	2
Rotatable Bonds:	8

Mass center Coordinates

X	Y	Z
2.61855	10.9835	-2.9971

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
O2'	O	GLU- 416	2.72	164.32	H-Bond (Ligand Donor)	false
O3B	N	GLY- 469	2.99	165.91	H-Bond (Protein Donor)	false
O1B	N	SER- 470	3.22	127.33	H-Bond (Protein Donor)	false
O1B	N	GLY- 471	3.18	163.24	H-Bond (Protein Donor)	false
O3A	N	GLY- 471	3.46	134.21	H-Bond (Protein Donor)	false
O1B	N	LYS- 472	3.32	148.87	H-Bond (Protein Donor)	false
O2B	N	SER- 473	3.23	155.87	H-Bond (Protein Donor)	false
O1A	N	VAL- 474	2.73	149.09	H-Bond (Protein Donor)	false
C5'	CG2	VAL- 474	3.37	0	Hydrophobic	false
C1'	CB	HIS- 675	4.48	0	Hydrophobic	false
N6	O	GLY- 693	2.82	147.07	H-Bond (Ligand Donor)	false
C3'	CE1	PHE- 695	4.01	0	Hydrophobic	false
O2B	MG	MG- 1724	2.04	0	Metal Acceptor	false