scPDB - 4dw6 entry

Protein Data Bank Entry:

PDB ID : 4dw6

Resolution :2.000 Å

Experimental Method : X-ray

Deposition Date : 2012-02-24

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	HTH-type transcriptional regulator EthR
ID:	ETHR_MYCTU
AC:	P9WMC1
Organism:	Mycobacterium tuberculosis
Reign:	Bacteria
TaxID:	83332
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	21.215
Number of residues:	34
Including
Standard Amino Acids:	34
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.465	374.625

% Hydrophobic	% Polar
66.67	33.33
According to VolSite

Ligand :

HET Code:	0MN
Formula:	C22H18N2O3S
Molecular weight:	390.455 g/mol
DrugBank ID:	-
Buried Surface Area:	77.48 %
Polar Surface area:	88.69 Å2

Number of
H-Bond Acceptors:	4
H-Bond Donors:	1
Rings:	4
Aromatic rings:	4
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	6

Mass center Coordinates

X	Y	Z
28.6495	-11.3163	-5.91982

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
C12	CD1	LEU- 87	3.91	0	Hydrophobic	false
C11	CD2	LEU- 87	4.15	0	Hydrophobic	false
S	CD1	LEU- 87	4	0	Hydrophobic	false
C17	CD2	LEU- 90	4.31	0	Hydrophobic	false
C19	SD	MET- 102	4.08	0	Hydrophobic	false
C18	CG	MET- 102	3.23	0	Hydrophobic	false
S	CZ3	TRP- 103	4.04	0	Hydrophobic	false
C14	CG1	ILE- 107	3.71	0	Hydrophobic	false
C7	CG	PHE- 110	3.79	0	Hydrophobic	false
C22	CB	PHE- 110	3.88	0	Hydrophobic	false
C1	CG	PHE- 114	3.89	0	Hydrophobic	false
C1	CG2	THR- 121	3.98	0	Hydrophobic	false
C3	CZ2	TRP- 138	3.4	0	Hydrophobic	false
C4	SD	MET- 142	3.61	0	Hydrophobic	false
S	CD2	TYR- 148	3.36	0	Hydrophobic	false
C20	CE2	TYR- 148	3.44	0	Hydrophobic	false
C11	CB	THR- 149	4.3	0	Hydrophobic	false
C20	CG2	VAL- 152	3.57	0	Hydrophobic	false
S	CG2	VAL- 152	3.97	0	Hydrophobic	false
N1	OD1	ASN- 176	2.95	169.65	H-Bond (Ligand Donor)	false
O3	ND2	ASN- 179	2.81	151.76	H-Bond (Protein Donor)	false
C7	CB	ASN- 179	4.02	0	Hydrophobic	false
C6	CB	ASN- 179	3.84	0	Hydrophobic	false
C3	CB	GLU- 180	3.8	0	Hydrophobic	false
C1	CB	LEU- 183	3.94	0	Hydrophobic	false
C22	CD1	LEU- 183	3.84	0	Hydrophobic	false
C1	CE1	PHE- 184	3.42	0	Hydrophobic	false