scPDB - 2p1p entry

Protein Data Bank Entry:

PDB ID : 2p1p

Resolution :2.210 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	100 %

Ligand binding site composition:

B-Factor:	30.169
Number of residues:	24
Including
Standard Amino Acids:	20
Non Standard Amino Acids:	1
Water Molecules:	3
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.456	594.000

% Hydrophobic	% Polar
46.02	53.98
According to VolSite

Ligand :

HET Code:	IAC
Formula:	C10H8NO2
Molecular weight:	174.176 g/mol
DrugBank ID:	DB07950
Buried Surface Area:	66.42 %
Polar Surface area:	55.92 Å2

Number of
H-Bond Acceptors:	2
H-Bond Donors:	1
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
7.53515	-111.722	-25.9232

Binding mode :

What is Poseview ?

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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
C17	CD1	LEU- 378	4.01	0	Hydrophobic	false
O2	CZ	ARG- 403	3.77	0	Ionic (Protein Cationic)	false
O3	CZ	ARG- 403	3.66	0	Ionic (Protein Cationic)	false
O2	NH2	ARG- 403	2.9	154.39	H-Bond (Protein Donor)	false
O3	NE	ARG- 403	2.95	170.81	H-Bond (Protein Donor)	false
O3	NH2	ARG- 403	3.47	136	H-Bond (Protein Donor)	false
C17	CB	CYS- 405	4.14	0	Hydrophobic	false
O3	OG	SER- 438	2.69	167.1	H-Bond (Protein Donor)	false
C	CB	SER- 438	3.75	0	Hydrophobic	false
N	O	LEU- 439	2.64	161.94	H-Bond (Ligand Donor)	false
C3	CB	SER- 462	3.79	0	Hydrophobic	false
C5	CB	ALA- 464	3.67	0	Hydrophobic	false
O3	O	HOH- 616	2.78	166.66	H-Bond (Protein Donor)	false