scPDB - 4wxl entry

Protein Data Bank Entry:

PDB ID : 4wxl

Resolution :2.330 Å

Experimental Method : X-ray

Deposition Date : 2014-11-14

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_HAEI8
AC:	Q4QMV6
Organism:	Haemophilus influenzae
Reign:	Bacteria
TaxID:	281310
EC Number:	/

Chains:

Chain Name:	Percentage of Residues within binding site
A	19 %
C	81 %

Ligand binding site composition:

B-Factor:	39.903
Number of residues:	37
Including
Standard Amino Acids:	36
Non Standard Amino Acids:	1
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.015	1593.000

% Hydrophobic	% Polar
39.62	60.38
According to VolSite

Ligand :

HET Code:	BB2
Formula:	C19H35N3O5
Molecular weight:	385.498 g/mol
DrugBank ID:	DB04310
Buried Surface Area:	71.78 %
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
-21.6265	33.7003	58.707

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	ILE- 45	2.59	163.35	H-Bond (Protein Donor)	false
C7	CG1	ILE- 45	3.85	0	Hydrophobic	false
C11	CD1	ILE- 45	3.91	0	Hydrophobic	false
C24	CD1	ILE- 45	4.14	0	Hydrophobic	false
O4	NE2	GLN- 51	3.07	162.16	H-Bond (Protein Donor)	false
C25	CD1	ILE- 87	4.2	0	Hydrophobic	false
C10	CG	GLU- 89	4.2	0	Hydrophobic	false
N14	O	GLY- 90	3.31	166.56	H-Bond (Ligand Donor)	false
C5	CG	LEU- 92	3.91	0	Hydrophobic	false
C17	CD2	LEU- 92	4.42	0	Hydrophobic	false
O4	N	LEU- 92	2.68	149.78	H-Bond (Protein Donor)	false
C26	CD	ARG- 98	3.75	0	Hydrophobic	false
C11	CD2	LEU- 126	3.76	0	Hydrophobic	false
C24	CD2	LEU- 126	3.94	0	Hydrophobic	false
C10	CG2	ILE- 129	4.27	0	Hydrophobic	false
C11	SG	CYS- 130	3.53	0	Hydrophobic	false
C9	CB	HIS- 133	3.8	0	Hydrophobic	false