scPDB - 4a84 entry

Protein Data Bank Entry:

PDB ID : 4a84

Resolution :1.500 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:	14.096
Number of residues:	35
Including
Standard Amino Acids:	32
Non Standard Amino Acids:	1
Water Molecules:	2
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.504	1265.625

% Hydrophobic	% Polar
58.93	41.07
According to VolSite

Ligand :

HET Code:	DXC
Formula:	C24H39O4
Molecular weight:	391.564 g/mol
DrugBank ID:	DB03619
Buried Surface Area:	64.02 %
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
10.8727	1.57546	13.0146

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
C7	CE1	PHE- 22	3.47	0	Hydrophobic	false
O2	O	ILE- 23	2.9	171.94	H-Bond (Ligand Donor)	false
C18	CG1	VAL- 30	3.59	0	Hydrophobic	false
C3	CG2	VAL- 30	3.52	0	Hydrophobic	false
C18	CG1	ILE- 38	4.17	0	Hydrophobic	false
C20	CD1	ILE- 38	4.04	0	Hydrophobic	false
C5	CG2	VAL- 41	4.21	0	Hydrophobic	false
C18	CG2	VAL- 41	4.32	0	Hydrophobic	false
C5	CG1	ILE- 56	4.36	0	Hydrophobic	false
C14	CG1	ILE- 56	3.75	0	Hydrophobic	false
C24	CG2	VAL- 67	4.11	0	Hydrophobic	false
O1	OD2	ASP- 69	2.63	158.06	H-Bond (Ligand Donor)	false
C24	CG2	VAL- 85	3.99	0	Hydrophobic	false
O4	ND2	ASN- 100	2.79	160.65	H-Bond (Protein Donor)	false
O3	OH	TYR- 120	2.86	126.24	H-Bond (Protein Donor)	false
C21	CB	SER- 136	4.35	0	Hydrophobic	false
C20	CG	MET- 139	3.98	0	Hydrophobic	false
C16	CG	MET- 139	4.31	0	Hydrophobic	false
C15	CD1	LEU- 143	4.07	0	Hydrophobic	false
C18	CD1	LEU- 143	4.1	0	Hydrophobic	false
C20	CD1	LEU- 143	4.18	0	Hydrophobic	false
C9	CD1	LEU- 143	3.6	0	Hydrophobic	false