scPDB - 3n6u entry

Protein Data Bank Entry:

PDB ID : 3n6u

Resolution :1.870 Å

Experimental Method : X-ray

Deposition Date : 2010-05-26

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 TsaR
ID:	TSAR_COMTE
AC:	P94678
Organism:	Comamonas testosteroni
Reign:	Bacteria
TaxID:	285
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	21.973
Number of residues:	27
Including
Standard Amino Acids:	26
Non Standard Amino Acids:	1
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.210	435.375

% Hydrophobic	% Polar
54.26	45.74
According to VolSite

Ligand :

HET Code:	TSU
Formula:	C7H7O3S
Molecular weight:	171.194 g/mol
DrugBank ID:	DB03120
Buried Surface Area:	71.56 %
Polar Surface area:	65.58 Å2

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

Mass center Coordinates

X	Y	Z
-13.5577	-12.8523	19.5856

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
O2	OG	SER- 99	3.28	121.11	H-Bond (Protein Donor)	false
O1	N	ALA- 101	2.9	163.17	H-Bond (Protein Donor)	false
C2	SD	MET- 129	4.19	0	Hydrophobic	false
O2	N	ALA- 148	3.45	167.5	H-Bond (Protein Donor)	false
C6	CB	ALA- 148	4.22	0	Hydrophobic	false
C6	CB	SER- 166	3.93	0	Hydrophobic	false
C7	CG2	VAL- 168	3.77	0	Hydrophobic	false
C7	CG1	ILE- 204	3.71	0	Hydrophobic	false
C4	CD1	ILE- 204	3.89	0	Hydrophobic	false
C1	CG	PRO- 243	4.06	0	Hydrophobic	false
C5	CG	PRO- 268	4.4	0	Hydrophobic	false
C7	CG	PRO- 268	4.22	0	Hydrophobic	false
C6	CD1	ILE- 270	4.15	0	Hydrophobic	false