scPDB - 2bjh entry

Protein Data Bank Entry:

PDB ID : 2bjh

Resolution :2.540 Å

Experimental Method : X-ray

Deposition Date : 2005-02-02

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Feruloyl esterase A
ID:	FAEA_ASPNG
AC:	O42807
Organism:	Aspergillus niger
Reign:	Eukaryota
TaxID:	5061
EC Number:	3.1.1.73

Chains:

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

Ligand binding site composition:

B-Factor:	18.695
Number of residues:	28
Including
Standard Amino Acids:	28
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.163	354.375

% Hydrophobic	% Polar
59.05	40.95
According to VolSite

Ligand :

HET Code:	FER
Formula:	C10H9O4
Molecular weight:	193.176 g/mol
DrugBank ID:	DB07767
Buried Surface Area:	59.32 %
Polar Surface area:	69.59 Å2

Number of
H-Bond Acceptors:	4
H-Bond Donors:	1
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
11.3018	-0.370143	21.8844

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
C6	CD1	LEU- 74	4.01	0	Hydrophobic	false
C3	CB	ASP- 77	3.68	0	Hydrophobic	false
C10	CE2	TYR- 80	4.42	0	Hydrophobic	false
O4	OH	TYR- 80	2.85	154.46	H-Bond (Protein Donor)	false
C10	CE1	TYR- 100	4.07	0	Hydrophobic	false
C10	CG	PRO- 161	3.49	0	Hydrophobic	false
C1	CD1	ILE- 196	3.86	0	Hydrophobic	false
C2	CD1	ILE- 196	3.88	0	Hydrophobic	false
C10	CB	LEU- 199	4.42	0	Hydrophobic	false
C6	CG2	VAL- 243	3.63	0	Hydrophobic	false
O1	NE2	HIS- 247	3.15	161.92	H-Bond (Protein Donor)	false