scPDB - 1ws1 entry

Protein Data Bank Entry:

PDB ID : 1ws1

Resolution :2.000 Å

Experimental Method : X-ray

Deposition Date : 2004-10-29

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Peptide deformylase 1
ID:	DEF1_BACCR
AC:	Q819U0
Organism:	Bacillus cereus
Reign:	Bacteria
TaxID:	226900
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	21.268
Number of residues:	28
Including
Standard Amino Acids:	28
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.512	303.750

% Hydrophobic	% Polar
52.22	47.78
According to VolSite

Ligand :

HET Code:	BB2
Formula:	C19H35N3O5
Molecular weight:	385.498 g/mol
DrugBank ID:	DB04310
Buried Surface Area:	66 %
Polar Surface area:	118.97 Å2

Number of
H-Bond Acceptors:	5
H-Bond Donors:	4
Rings:	1
Aromatic rings:	0
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	11

Mass center Coordinates

X	Y	Z
-8.96707	45.0945	55.893

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
O13	N	VAL- 45	2.75	158.53	H-Bond (Protein Donor)	false
C9	CG2	VAL- 45	4.11	0	Hydrophobic	false
O4	NE2	GLN- 51	2.99	165.37	H-Bond (Protein Donor)	false
C10	CG	GLU- 88	3.85	0	Hydrophobic	false
O20	N	GLY- 89	2.84	135.86	H-Bond (Protein Donor)	false
C5	CG	LEU- 91	3.71	0	Hydrophobic	false
C17	CD2	LEU- 91	4	0	Hydrophobic	false
O4	N	LEU- 91	2.87	158.19	H-Bond (Protein Donor)	false
C18	CE2	TYR- 97	3.71	0	Hydrophobic	false
C11	CE1	PHE- 125	3.5	0	Hydrophobic	false
C25	CZ	PHE- 125	3.94	0	Hydrophobic	false
C10	CG	ARG- 128	3.89	0	Hydrophobic	false
C11	CD	ARG- 128	3.79	0	Hydrophobic	false
C9	CB	ALA- 129	4.07	0	Hydrophobic	false
C9	CB	HIS- 132	3.85	0	Hydrophobic	false
N1	OE2	GLU- 133	2.52	134.55	H-Bond (Ligand Donor)	false