scPDB - 4i23 entry

Protein Data Bank Entry:

PDB ID : 4i23

Resolution :2.800 Å

Experimental Method : X-ray

Deposition Date : 2012-11-21

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:	59.368
Number of residues:	28
Including
Standard Amino Acids:	28
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.941	445.500

% Hydrophobic	% Polar
53.03	46.97
According to VolSite

Ligand :

HET Code:	1C9
Formula:	C24H26ClFN5O2
Molecular weight:	470.947 g/mol
DrugBank ID:	DB11963
Buried Surface Area:	60.7 %
Polar Surface area:	80.58 Å2

Number of
H-Bond Acceptors:	5
H-Bond Donors:	3
Rings:	4
Aromatic rings:	3
Anionic atoms:	0
Cationic atoms:	1
Rule of Five Violation:	0
Rotatable Bonds:	7

Mass center Coordinates

X	Y	Z
-0.374364	-52.8544	-23.1614

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
C12	CD2	LEU- 718	3.66	0	Hydrophobic	false
C2	CD2	LEU- 718	3.6	0	Hydrophobic	false
C6	CG1	VAL- 726	4.38	0	Hydrophobic	false
C16	CG1	VAL- 726	4.42	0	Hydrophobic	false
C5	CB	ALA- 743	4.38	0	Hydrophobic	false
C16	CB	ALA- 743	3.99	0	Hydrophobic	false
CL	CB	LYS- 745	3.69	0	Hydrophobic	false
C17	CB	LYS- 745	3.85	0	Hydrophobic	false
C18	CD	LYS- 745	3.9	0	Hydrophobic	false
F21	SD	MET- 766	3.49	0	Hydrophobic	false
F21	CD1	LEU- 788	3.63	0	Hydrophobic	false
CL	CB	LEU- 788	3.78	0	Hydrophobic	false
CL	CG2	THR- 790	3.46	0	Hydrophobic	false
C3	CD1	LEU- 792	4.18	0	Hydrophobic	false
N7	N	MET- 793	2.75	164.05	H-Bond (Protein Donor)	false
C5	CD2	LEU- 844	4.27	0	Hydrophobic	false