scPDB - 4aux entry

Protein Data Bank Entry:

PDB ID : 4aux

Resolution :2.250 Å

Experimental Method : X-ray

Deposition Date : 2012-05-22

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Tetracycline repressor protein class D
ID:	TETR4_ECOLX
AC:	P0ACT4
Organism:	Escherichia coli
Reign:	Bacteria
TaxID:	562
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	36.606
Number of residues:	27
Including
Standard Amino Acids:	26
Non Standard Amino Acids:	1
Water Molecules:	0
Cofactors:
Metals:	MG

Cavity properties

Ligandability	Volume (Å3)
0.902	789.750

% Hydrophobic	% Polar
45.73	54.27
According to VolSite

Ligand :

HET Code:	XTC
Formula:	C21H19N3O9
Molecular weight:	457.390 g/mol
DrugBank ID:	-
Buried Surface Area:	53.63 %
Polar Surface area:	216.89 Å2

Number of
H-Bond Acceptors:	9
H-Bond Donors:	3
Rings:	4
Aromatic rings:	1
Anionic atoms:	4
Cationic atoms:	2
Rule of Five Violation:	1
Rotatable Bonds:	3

Mass center Coordinates

X	Y	Z
21.4149	37.0394	35.438

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
O3	NE2	HIS- 64	2.69	170.76	H-Bond (Protein Donor)	false
N4	OD1	ASN- 82	2.65	130.31	H-Bond (Ligand Donor)	false
O3	ND2	ASN- 82	2.96	164.26	H-Bond (Protein Donor)	false
O91	CZ	ARG- 104	3.16	0	Ionic (Protein Cationic)	false
C10	CD	ARG- 104	4.07	0	Hydrophobic	false
C61	CG	PRO- 105	3.94	0	Hydrophobic	false
C6	CG1	VAL- 113	3.46	0	Hydrophobic	false
O3	NE2	GLN- 116	3.38	166.63	H-Bond (Protein Donor)	false
C8	CD1	LEU- 131	4.17	0	Hydrophobic	false
C5	CG2	ILE- 134	4.08	0	Hydrophobic	false
O11	MG	MG- 223	2.15	0	Metal Acceptor	false
O12	MG	MG- 223	2.02	0	Metal Acceptor	false