scPDB - 1toj entry

Protein Data Bank Entry:

PDB ID : 1toj

Resolution :1.900 Å

Experimental Method : X-ray

Deposition Date : 2004-06-14

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Aspartate aminotransferase
ID:	AAT_ECOLI
AC:	P00509
Organism:	Escherichia coli
Reign:	Bacteria
TaxID:	83333
EC Number:	2.6.1.1

Chains:

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

Ligand binding site composition:

B-Factor:	24.288
Number of residues:	20
Including
Standard Amino Acids:	18
Non Standard Amino Acids:	1
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.615	519.750

% Hydrophobic	% Polar
48.05	51.95
According to VolSite

Ligand :

HET Code:	HCI
Formula:	C9H9O2
Molecular weight:	149.167 g/mol
DrugBank ID:	DB02024
Buried Surface Area:	73.37 %
Polar Surface area:	40.12 Å2

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

Mass center Coordinates

X	Y	Z
32.2395	24.0342	6.98473

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
C6'	CG2	ILE- 17	4	0	Hydrophobic	false
C5'	CD1	LEU- 18	3.22	0	Hydrophobic	false
C3	CG2	ILE- 37	3.93	0	Hydrophobic	false
C6'	CG2	ILE- 37	4.48	0	Hydrophobic	false
O1	N	GLY- 38	2.82	159.32	H-Bond (Protein Donor)	false
O2	NE1	TRP- 140	2.87	152.63	H-Bond (Protein Donor)	false
O2	ND2	ASN- 194	3.02	154.88	H-Bond (Protein Donor)	false
O1	CZ	ARG- 386	3.55	0	Ionic (Protein Cationic)	false
O2	CZ	ARG- 386	3.51	0	Ionic (Protein Cationic)	false
O1	NH2	ARG- 386	2.79	141.51	H-Bond (Protein Donor)	false
O2	NH1	ARG- 386	2.69	153.86	H-Bond (Protein Donor)	false