scPDB - 3hgg entry

Protein Data Bank Entry:

PDB ID : 3hgg

Resolution :2.570 Å

Experimental Method : X-ray

Deposition Date : 2009-05-13

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	CmeR
ID:	Q7B8P6_CAMJU
AC:	Q7B8P6
Organism:	Campylobacter jejuni
Reign:	Bacteria
TaxID:	197
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	39.517
Number of residues:	26
Including
Standard Amino Acids:	26
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.012	837.000

% Hydrophobic	% Polar
58.06	41.94
According to VolSite

Ligand :

HET Code:	CHD
Formula:	C24H39O5
Molecular weight:	407.563 g/mol
DrugBank ID:	DB02659
Buried Surface Area:	43.23 %
Polar Surface area:	100.82 Å2

Number of
H-Bond Acceptors:	5
H-Bond Donors:	3
Rings:	4
Aromatic rings:	0
Anionic atoms:	1
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	4

Mass center Coordinates

X	Y	Z
-8.94655	-2.76421	-13.3344

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
C4	CD1	LEU- 65	4.2	0	Hydrophobic	false
C2	SG	CYS- 69	3.24	0	Hydrophobic	false
C2	CZ	PHE- 103	4.22	0	Hydrophobic	false
C3	CE2	PHE- 103	4.24	0	Hydrophobic	false
C19	CZ	PHE- 103	3.88	0	Hydrophobic	false
C4	CD1	ILE- 115	4.44	0	Hydrophobic	false
C6	CD1	ILE- 115	4.05	0	Hydrophobic	false
C1	CE1	PHE- 137	3.8	0	Hydrophobic	false
C12	CE2	PHE- 137	4.23	0	Hydrophobic	false
C11	CE1	PHE- 137	3.69	0	Hydrophobic	false
O26	OG	SER- 138	3.05	141.58	H-Bond (Protein Donor)	false
C23	CD1	TYR- 139	3.9	0	Hydrophobic	false
C23	CB	CYS- 166	4.4	0	Hydrophobic	false
O25	NZ	LYS- 170	3.02	158.15	H-Bond (Protein Donor)	false
O25	NZ	LYS- 170	3.02	0	Ionic (Protein Cationic)	false