scPDB - 3g1l entry

Protein Data Bank Entry:

PDB ID : 3g1l

Resolution :1.700 Å

Experimental Method : X-ray

Deposition Date : 2009-01-30

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:	9.499
Number of residues:	27
Including
Standard Amino Acids:	27
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.175	475.875

% Hydrophobic	% Polar
58.16	41.84
According to VolSite

Ligand :

HET Code:	RF2
Formula:	C14H10FN3
Molecular weight:	239.248 g/mol
DrugBank ID:	DB08470
Buried Surface Area:	79.87 %
Polar Surface area:	41.57 Å2

Number of
H-Bond Acceptors:	2
H-Bond Donors:	1
Rings:	3
Aromatic rings:	3
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	2

Mass center Coordinates

X	Y	Z
32.4321	73.7839	10.866

Binding mode :

What is Poseview ?

2D View
3D View

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- 87	4.3	0	Hydrophobic	false
C3	CD2	LEU- 87	4.19	0	Hydrophobic	false
F	CZ3	TRP- 103	3.62	0	Hydrophobic	false
C6	CG1	ILE- 107	3.79	0	Hydrophobic	false
DuAr	DuAr	PHE- 110	3.82	0	Aromatic Face/Face	false
C10	CB	PHE- 110	3.63	0	Hydrophobic	false
C12	SD	MET- 142	4.08	0	Hydrophobic	false
C13	CE	MET- 142	3.91	0	Hydrophobic	false
C14	SD	MET- 142	4.01	0	Hydrophobic	false
F	CE2	TYR- 148	3.29	0	Hydrophobic	false
C3	CB	THR- 149	4.11	0	Hydrophobic	false
F	CG2	VAL- 152	4.31	0	Hydrophobic	false
N3	OD1	ASN- 176	3.06	125.15	H-Bond (Ligand Donor)	false
N2	ND2	ASN- 179	2.99	136.3	H-Bond (Protein Donor)	false
N1	ND2	ASN- 179	2.73	170.7	H-Bond (Protein Donor)	false
C10	CB	ASN- 179	3.62	0	Hydrophobic	false
C12	CB	GLU- 180	3.86	0	Hydrophobic	false
C10	CD1	LEU- 183	3.71	0	Hydrophobic	false
C7	CH2	TRP- 207	3.48	0	Hydrophobic	false