scPDB - 2aie entry

Protein Data Bank Entry:

PDB ID : 2aie

Resolution :1.700 Å

Experimental Method : X-ray

Deposition Date : 2005-07-29

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Peptide deformylase
ID:	DEF_STRR6
AC:	Q8DP79
Organism:	Streptococcus pneumoniae
Reign:	Bacteria
TaxID:	171101
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	24.138
Number of residues:	25
Including
Standard Amino Acids:	25
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.039	303.750

% Hydrophobic	% Polar
35.56	64.44
According to VolSite

Ligand :

HET Code:	SB9
Formula:	C10H14N2O2
Molecular weight:	194.230 g/mol
DrugBank ID:	DB08525
Buried Surface Area:	73.33 %
Polar Surface area:	53.43 Å2

Number of
H-Bond Acceptors:	3
H-Bond Donors:	1
Rings:	1
Aromatic rings:	1
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	4

Mass center Coordinates

X	Y	Z
26.4848	-4.21579	6.94857

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
C11	CG2	VAL- 70	3.92	0	Hydrophobic	false
O21	NE2	GLN- 76	3.34	145.96	H-Bond (Protein Donor)	false
C6	CD1	LEU- 123	3.71	0	Hydrophobic	false
C7	CD1	LEU- 123	3.86	0	Hydrophobic	false
C6	CG	GLU- 128	4.06	0	Hydrophobic	false
O21	N	LEU- 131	2.58	156.14	H-Bond (Protein Donor)	false
C7	CE1	TYR- 166	3.52	0	Hydrophobic	false
C6	CG2	ILE- 169	4.11	0	Hydrophobic	false
C6	CG2	VAL- 170	4.14	0	Hydrophobic	false
C4	CB	HIS- 173	3.65	0	Hydrophobic	false