scPDB - 4a81 entry

Protein Data Bank Entry:

PDB ID : 4a81

Resolution :2.050 Å

Experimental Method : X-ray

Deposition Date : 2011-11-18

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Major pollen allergen Bet v 1-A
ID:	BEV1A_BETPN
AC:	P15494
Organism:	Betula pendula
Reign:	Eukaryota
TaxID:	3505
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	21.276
Number of residues:	33
Including
Standard Amino Acids:	32
Non Standard Amino Acids:	1
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.696	978.750

% Hydrophobic	% Polar
67.24	32.76
According to VolSite

Ligand :

HET Code:	DXC
Formula:	C24H39O4
Molecular weight:	391.564 g/mol
DrugBank ID:	DB03619
Buried Surface Area:	66.05 %
Polar Surface area:	80.59 Å2

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

Mass center Coordinates

X	Y	Z
11.0105	-0.0629286	12.7916

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
C24	CE1	PHE- 22	3.6	0	Hydrophobic	false
C24	CD1	ILE- 23	3.91	0	Hydrophobic	false
C21	CD1	ILE- 23	4.17	0	Hydrophobic	false
C20	CE2	PHE- 30	3.8	0	Hydrophobic	false
C22	CE2	PHE- 30	4.4	0	Hydrophobic	false
C19	CE2	PHE- 30	3.9	0	Hydrophobic	false
C20	CD1	ILE- 38	4.01	0	Hydrophobic	false
O3	NZ	LYS- 54	3.34	127.57	H-Bond (Protein Donor)	false
O3	NZ	LYS- 54	3.34	0	Ionic (Protein Cationic)	false
O4	NZ	LYS- 54	3.91	0	Ionic (Protein Cationic)	false
C8	CD1	ILE- 56	4.46	0	Hydrophobic	false
C15	CD1	ILE- 56	3.54	0	Hydrophobic	false
C7	CZ	PHE- 58	4.35	0	Hydrophobic	false
C18	CE1	PHE- 58	3.91	0	Hydrophobic	false
C7	CG2	VAL- 67	3.67	0	Hydrophobic	false
C15	CB	ASP- 69	4.37	0	Hydrophobic	false
C21	CE2	TYR- 81	3.44	0	Hydrophobic	false
C8	CE1	TYR- 83	4.32	0	Hydrophobic	false
C17	CZ	TYR- 83	3.87	0	Hydrophobic	false
C11	CZ	TYR- 83	3.75	0	Hydrophobic	false
C15	CE1	TYR- 83	3.87	0	Hydrophobic	false
C2	CG2	VAL- 85	4.09	0	Hydrophobic	false
C7	CG2	VAL- 85	4.05	0	Hydrophobic	false
C24	CD1	ILE- 102	4.15	0	Hydrophobic	false
C1	CB	SER- 136	3.92	0	Hydrophobic	false
C18	CG	MET- 139	3.48	0	Hydrophobic	false
C20	CD1	LEU- 143	4.29	0	Hydrophobic	false
C14	CD1	LEU- 143	3.84	0	Hydrophobic	false