scPDB - 2p1o entry

Protein Data Bank Entry:

PDB ID : 2p1o

Resolution :1.900 Å

Experimental Method : X-ray

Deposition Date : 2007-03-06

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Protein TRANSPORT INHIBITOR RESPONSE 1
ID:	TIR1_ARATH
AC:	Q570C0
Organism:	Arabidopsis thaliana
Reign:	Eukaryota
TaxID:	3702
EC Number:	/

Chains:

Chain Name:	Percentage of Residues within binding site
B	91 %
C	9 %

Ligand binding site composition:

B-Factor:	12.245
Number of residues:	25
Including
Standard Amino Acids:	23
Non Standard Amino Acids:	1
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.587	1792.125

% Hydrophobic	% Polar
33.90	66.10
According to VolSite

Ligand :

HET Code:	NLA
Formula:	C12H9O2
Molecular weight:	185.199 g/mol
DrugBank ID:	DB01750
Buried Surface Area:	78.07 %
Polar Surface area:	40.12 Å2

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

Mass center Coordinates

X	Y	Z
6.99929	-111.817	-26.2919

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
C9	CB	PRO- 7	3.91	0	Hydrophobic	false
C11	CG	PRO- 7	3.66	0	Hydrophobic	false
C1	CG	PRO- 7	3.48	0	Hydrophobic	false
C11	CD1	LEU- 378	3.92	0	Hydrophobic	false
C11	CZ	PHE- 380	4.42	0	Hydrophobic	false
O1	CZ	ARG- 403	3.58	0	Ionic (Protein Cationic)	false
O2	CZ	ARG- 403	3.69	0	Ionic (Protein Cationic)	false
O1	NH2	ARG- 403	2.7	172.96	H-Bond (Protein Donor)	false
O2	NE	ARG- 403	2.94	170.22	H-Bond (Protein Donor)	false
C2	CB	CYS- 405	4.33	0	Hydrophobic	false
C3	CB	CYS- 405	3.7	0	Hydrophobic	false
O2	OG	SER- 438	2.72	156.41	H-Bond (Protein Donor)	false
C4	CB	SER- 438	3.48	0	Hydrophobic	false
C4	CB	SER- 440	4.14	0	Hydrophobic	false
C8	CB	SER- 462	3.9	0	Hydrophobic	false
C7	CB	ALA- 464	3.94	0	Hydrophobic	false