scPDB - 2itq entry

Protein Data Bank Entry:

PDB ID : 2itq

Resolution :2.680 Å

Experimental Method : X-ray

Deposition Date : 2006-05-25

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Epidermal growth factor receptor
ID:	EGFR_HUMAN
AC:	P00533
Organism:	Homo sapiens
Reign:	Eukaryota
TaxID:	9606
EC Number:	2.7.10.1

Chains:

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

Ligand binding site composition:

B-Factor:	58.665
Number of residues:	29
Including
Standard Amino Acids:	29
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.161	553.500

% Hydrophobic	% Polar
57.32	42.68
According to VolSite

Ligand :

HET Code:	ITQ
Formula:	C28H29N4O3
Molecular weight:	469.555 g/mol
DrugBank ID:	-
Buried Surface Area:	62.07 %
Polar Surface area:	74.36 Å2

Number of
H-Bond Acceptors:	4
H-Bond Donors:	1
Rings:	8
Aromatic rings:	4
Anionic atoms:	0
Cationic atoms:	1
Rule of Five Violation:	0
Rotatable Bonds:	2

Mass center Coordinates

X	Y	Z
-51.097	-1.50269	-22.772

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
C4	CD1	LEU- 718	3.86	0	Hydrophobic	false
C1	CB	SER- 719	4.26	0	Hydrophobic	false
C26	CE1	PHE- 723	4.08	0	Hydrophobic	false
C15	CD	LYS- 745	4.07	0	Hydrophobic	false
C14	CE	MET- 766	4.01	0	Hydrophobic	false
C14	CD2	LEU- 788	4.48	0	Hydrophobic	false
C13	CG2	THR- 790	4.45	0	Hydrophobic	false
N1	O	GLN- 791	2.86	164.08	H-Bond (Ligand Donor)	false
O5	N	MET- 793	2.71	166.87	H-Bond (Protein Donor)	false
C27	CD2	LEU- 844	4.15	0	Hydrophobic	false
C27	CG2	THR- 854	4.33	0	Hydrophobic	false
C13	CG2	THR- 854	3.35	0	Hydrophobic	false
C27	CB	ASP- 855	3.86	0	Hydrophobic	false
C15	CB	ASP- 855	4.38	0	Hydrophobic	false