scPDB - 3o8h entry

Protein Data Bank Entry:

PDB ID : 3o8h

Resolution :1.900 Å

Experimental Method : X-ray

Deposition Date : 2010-08-03

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:	21.872
Number of residues:	50
Including
Standard Amino Acids:	50
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.573	462.375

% Hydrophobic	% Polar
64.96	35.04
According to VolSite

Ligand :

HET Code:	O8H
Formula:	C22H22IN7O4S2
Molecular weight:	639.489 g/mol
DrugBank ID:	-
Buried Surface Area:	81.51 %
Polar Surface area:	172.73 Å2

Number of
H-Bond Acceptors:	7
H-Bond Donors:	1
Rings:	5
Aromatic rings:	4
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	2
Rotatable Bonds:	8

Mass center Coordinates

X	Y	Z
30.8026	74.2941	9.9795

Binding mode :

What is Poseview ?

2D View
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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
I01	CD2	LEU- 76	4.2	0	Hydrophobic	false
C35	CD2	LEU- 87	4.09	0	Hydrophobic	false
S58	CG	MET- 102	4.42	0	Hydrophobic	false
C40	CG1	ILE- 107	3.83	0	Hydrophobic	false
C26	CG	PHE- 110	3.95	0	Hydrophobic	false
C40	CE1	PHE- 110	4.11	0	Hydrophobic	false
C35	CE1	PHE- 110	3.71	0	Hydrophobic	false
C10	CB	PHE- 114	4.29	0	Hydrophobic	false
C17	CD2	PHE- 114	3.78	0	Hydrophobic	false
C10	CD1	PHE- 114	3.33	0	Hydrophobic	false
C10	CG2	THR- 121	3.51	0	Hydrophobic	false
C05	CB	GLN- 125	4.32	0	Hydrophobic	false
I01	CB	GLN- 125	4.49	0	Hydrophobic	false
I01	CD	ARG- 128	4.01	0	Hydrophobic	false
I01	CE3	TRP- 138	3.64	0	Hydrophobic	false
C17	CH2	TRP- 138	3.74	0	Hydrophobic	false
DuAr	DuAr	TRP- 138	3.85	0	Aromatic Face/Face	false
C26	CE3	TRP- 145	3.93	0	Hydrophobic	false
C35	CB	TRP- 145	4.36	0	Hydrophobic	false
S58	CG2	VAL- 152	4.37	0	Hydrophobic	false
O31	ND2	ASN- 179	2.95	167.1	H-Bond (Protein Donor)	false
C07	CG	GLU- 180	4.08	0	Hydrophobic	false
C17	CD1	LEU- 183	4.08	0	Hydrophobic	false
C07	CB	PHE- 184	4.18	0	Hydrophobic	false
C38	CH2	TRP- 207	3.71	0	Hydrophobic	false