scPDB - 3nmh entry

Protein Data Bank Entry:

PDB ID : 3nmh

Resolution :1.850 Å

Experimental Method : X-ray

Deposition Date : 2010-06-22

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 PYL2
ID:	PYL2_ARATH
AC:	O80992
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:	32.284
Number of residues:	30
Including
Standard Amino Acids:	26
Non Standard Amino Acids:	0
Water Molecules:	4
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.926	729.000

% Hydrophobic	% Polar
54.17	45.83
According to VolSite

Ligand :

HET Code:	PYV
Formula:	C16H13BrN2O2S
Molecular weight:	377.256 g/mol
DrugBank ID:	-
Buried Surface Area:	64.89 %
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
-21.7685	2.90668	-20.9495

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	CD	LYS- 64	4.04	0	Hydrophobic	false
C11	CG2	VAL- 67	3.64	0	Hydrophobic	false
C16	CB	VAL- 87	4.36	0	Hydrophobic	false
C15	CG2	VAL- 87	3.7	0	Hydrophobic	false
C8	CG2	VAL- 114	4.01	0	Hydrophobic	false
C9	CG	GLU- 118	4.44	0	Hydrophobic	false
BR	CD1	LEU- 121	3.88	0	Hydrophobic	false
C9	CB	LEU- 121	4.23	0	Hydrophobic	false
C10	CD1	LEU- 121	4.07	0	Hydrophobic	false
C8	CB	TYR- 124	3.89	0	Hydrophobic	false
BR	CE2	PHE- 165	3.86	0	Hydrophobic	false
BR	CG2	VAL- 166	3.55	0	Hydrophobic	false
C1	CG1	VAL- 166	4.4	0	Hydrophobic	false
BR	CB	VAL- 169	4.21	0	Hydrophobic	false
C6	CG1	VAL- 169	3.26	0	Hydrophobic	false
C6	CG2	VAL- 170	4.48	0	Hydrophobic	false
O2	O	HOH- 195	2.79	136.22	H-Bond (Protein Donor)	false
N2	O	HOH- 243	2.71	171.84	H-Bond (Protein Donor)	false