scPDB - 3oji entry

Protein Data Bank Entry:

PDB ID : 3oji

Resolution :1.840 Å

Experimental Method : X-ray

Deposition Date : 2010-08-23

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Abscisic acid receptor PYL3
ID:	PYL3_ARATH
AC:	Q9SSM7
Organism:	Arabidopsis thaliana
Reign:	Eukaryota
TaxID:	3702
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	15.713
Number of residues:	33
Including
Standard Amino Acids:	31
Non Standard Amino Acids:	0
Water Molecules:	2
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.062	489.375

% Hydrophobic	% Polar
53.10	46.90
According to VolSite

Ligand :

HET Code:	PYV
Formula:	C16H13BrN2O2S
Molecular weight:	377.256 g/mol
DrugBank ID:	-
Buried Surface Area:	67.79 %
Polar Surface area:	67.44 Å2

Number of
H-Bond Acceptors:	3
H-Bond Donors:	1
Rings:	3
Aromatic rings:	3
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	4

Mass center Coordinates

X	Y	Z
-17.9462	-6.8445	-3.02077

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
C11	CG1	VAL- 105	3.81	0	Hydrophobic	false
C5	CG2	VAL- 107	3.91	0	Hydrophobic	false
C6	CG1	VAL- 107	4.34	0	Hydrophobic	false
C11	CG2	VAL- 107	4.08	0	Hydrophobic	false
C16	CG2	VAL- 107	4.08	0	Hydrophobic	false
C6	CD2	LEU- 111	3.66	0	Hydrophobic	false
BR	CG	PRO- 112	4.18	0	Hydrophobic	false
C1	CB	ALA- 113	4.28	0	Hydrophobic	false
C6	CB	ALA- 113	3.63	0	Hydrophobic	false
C15	CB	ALA- 113	3.62	0	Hydrophobic	false
C11	CB	SER- 116	4.09	0	Hydrophobic	false
C16	CB	SER- 116	3.66	0	Hydrophobic	false
C15	CB	HIS- 139	4.1	0	Hydrophobic	false
BR	CD1	LEU- 141	3.46	0	Hydrophobic	false
BR	CE2	PHE- 188	3.65	0	Hydrophobic	false
C9	CG1	VAL- 189	4.18	0	Hydrophobic	false
C10	CG1	VAL- 192	3.77	0	Hydrophobic	false
O2	O	HOH- 307	2.88	179.97	H-Bond (Protein Donor)	false