scPDB - 2xuz entry

Protein Data Bank Entry:

PDB ID : 2xuz

Resolution :1.900 Å

Experimental Method : X-ray

Deposition Date : 2010-10-22

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Iron-uptake system-binding protein
ID:	FEUA_BACSU
AC:	P40409
Organism:	Bacillus subtilis
Reign:	Bacteria
TaxID:	224308
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	25.245
Number of residues:	33
Including
Standard Amino Acids:	29
Non Standard Amino Acids:	1
Water Molecules:	3
Cofactors:
Metals:	FE

Cavity properties

Ligandability	Volume (Å3)
0.070	313.875

% Hydrophobic	% Polar
48.39	51.61
According to VolSite

Ligand :

HET Code:	EB4
Formula:	C30H27N3O15
Molecular weight:	669.546 g/mol
DrugBank ID:	-
Buried Surface Area:	51.66 %
Polar Surface area:	287.57 Å2

Number of
H-Bond Acceptors:	15
H-Bond Donors:	9
Rings:	4
Aromatic rings:	3
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	3
Rotatable Bonds:	6

Mass center Coordinates

X	Y	Z
-6.66877	-19.8322	11.0049

Binding mode :

What is Poseview ?

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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
O5	NZ	LYS- 84	2.51	144.44	H-Bond (Protein Donor)	false
C6	CD	LYS- 84	4.14	0	Hydrophobic	false
C9	CG	LYS- 84	3.62	0	Hydrophobic	false
C11	CE	MET- 85	4.19	0	Hydrophobic	false
C5	SD	MET- 85	3.56	0	Hydrophobic	false
C3	CG	MET- 85	3.61	0	Hydrophobic	false
O6	NZ	LYS- 105	2.93	149.96	H-Bond (Protein Donor)	false
O4	NZ	LYS- 105	3.29	128.09	H-Bond (Protein Donor)	false
C6	CD	LYS- 105	3.75	0	Hydrophobic	false
C15	CB	LYS- 105	3.77	0	Hydrophobic	false
C1	CD	LYS- 105	3.38	0	Hydrophobic	false
O4	NH1	ARG- 180	2.8	150.76	H-Bond (Protein Donor)	false
DuAr	CZ	ARG- 180	3.97	133.79	Pi/Cation	false
C8	CD	ARG- 180	3.54	0	Hydrophobic	false
C10	CG1	VAL- 191	3.8	0	Hydrophobic	false
O2	NE2	GLN- 215	3.23	151.53	H-Bond (Protein Donor)	false
O7	N	GLN- 215	3.03	155.99	H-Bond (Protein Donor)	false
O13	NE2	GLN- 215	3.12	128.76	H-Bond (Protein Donor)	false
C28	CB	GLN- 215	4.25	0	Hydrophobic	false
C16	CB	GLN- 215	3.6	0	Hydrophobic	false
O6	FE	FE- 1301	2.14	0	Metal Acceptor	false
O4	FE	FE- 1301	2.07	0	Metal Acceptor	false
O5	FE	FE- 1301	2.15	0	Metal Acceptor	false
O3	FE	FE- 1301	2.09	0	Metal Acceptor	false
O1	FE	FE- 1301	2	0	Metal Acceptor	false
O2	FE	FE- 1301	2.08	0	Metal Acceptor	false
DuAr	FE	FE- 1301	3.93	93.57	Pi/Cation	false