scPDB - 2b8j entry

Protein Data Bank Entry:

PDB ID : 2b8j

Resolution :2.030 Å

Experimental Method : X-ray

Deposition Date : 2005-10-07

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Class B acid phosphatase
ID:	APHA_ECOLI
AC:	P0AE22
Organism:	Escherichia coli
Reign:	Bacteria
TaxID:	83333
EC Number:	3.1.3.2

Chains:

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

Ligand binding site composition:

B-Factor:	18.613
Number of residues:	26
Including
Standard Amino Acids:	25
Non Standard Amino Acids:	1
Water Molecules:	0
Cofactors:
Metals:	MG

Cavity properties

Ligandability	Volume (Å3)
0.442	425.250

% Hydrophobic	% Polar
46.83	53.17
According to VolSite

Ligand :

HET Code:	ADN
Formula:	C10H13N5O4
Molecular weight:	267.241 g/mol
DrugBank ID:	DB00640
Buried Surface Area:	59.64 %
Polar Surface area:	139.54 Å2

Number of
H-Bond Acceptors:	8
H-Bond Donors:	4
Rings:	3
Aromatic rings:	2
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	2

Mass center Coordinates

X	Y	Z
1.27553	-10.8966	26.9063

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
C1'	CB	ASP- 46	4.11	0	Hydrophobic	false
N1	OG	SER- 53	3.38	162.65	H-Bond (Protein Donor)	false
C2'	CE1	PHE- 56	3.39	0	Hydrophobic	false
C1'	CZ	PHE- 56	3.64	0	Hydrophobic	false
DuAr	DuAr	PHE- 56	3.79	0	Aromatic Face/Face	false
C2'	CH2	TRP- 77	3.84	0	Hydrophobic	false
N6	OG1	THR- 192	3.33	141.5	H-Bond (Ligand Donor)	false
N1	OG1	THR- 192	3.15	126.68	H-Bond (Protein Donor)	false
C5'	CE2	TYR- 193	4.49	0	Hydrophobic	false