scPDB - 4jq8 entry

Protein Data Bank Entry:

PDB ID : 4jq8

Resolution :2.830 Å

Experimental Method : X-ray

Deposition Date : 2013-03-20

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:	56.271
Number of residues:	32
Including
Standard Amino Acids:	32
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.233	715.500

% Hydrophobic	% Polar
54.25	45.75
According to VolSite

Ligand :

HET Code:	KJ8
Formula:	C31H32N5O3
Molecular weight:	522.617 g/mol
DrugBank ID:	-
Buried Surface Area:	55.04 %
Polar Surface area:	104.72 Å2

Number of
H-Bond Acceptors:	5
H-Bond Donors:	4
Rings:	5
Aromatic rings:	5
Anionic atoms:	0
Cationic atoms:	1
Rule of Five Violation:	1
Rotatable Bonds:	10

Mass center Coordinates

X	Y	Z
148.214	123.646	198.643

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
C23	CB	LEU- 694	3.98	0	Hydrophobic	false
C11	CB	LEU- 694	4.44	0	Hydrophobic	false
C15	CD1	LEU- 694	3.83	0	Hydrophobic	false
C14	CD2	LEU- 694	3.8	0	Hydrophobic	false
C25	CG2	VAL- 702	4.4	0	Hydrophobic	false
C24	CB	VAL- 702	3.87	0	Hydrophobic	false
C5	CG1	VAL- 702	4.37	0	Hydrophobic	false
C	CG2	VAL- 702	4.25	0	Hydrophobic	false
C23	CG1	VAL- 702	3.61	0	Hydrophobic	false
C18	CG1	VAL- 702	3.88	0	Hydrophobic	false
C5	CB	ALA- 719	4.23	0	Hydrophobic	false
C19	CB	ALA- 719	3.73	0	Hydrophobic	false
C	CD	LYS- 721	4.22	0	Hydrophobic	false
C19	CB	LYS- 721	3.47	0	Hydrophobic	false
C22	CD	LYS- 721	3.99	0	Hydrophobic	false
C21	SD	MET- 742	3.98	0	Hydrophobic	false
C20	CB	LEU- 764	4.02	0	Hydrophobic	false
C21	CG2	THR- 766	4.14	0	Hydrophobic	false
N6	N	MET- 769	2.98	153.5	H-Bond (Protein Donor)	false
C30	CG	ARG- 817	4.37	0	Hydrophobic	false
N32	OD1	ASN- 818	3.46	146.35	H-Bond (Ligand Donor)	false
C5	CD1	LEU- 820	3.62	0	Hydrophobic	false
CA	CD1	LEU- 820	4.43	0	Hydrophobic	false
C27	CD2	LEU- 820	3.95	0	Hydrophobic	false
N32	OD1	ASP- 831	3.57	0	Ionic (Ligand Cationic)	false
O	OD1	ASP- 831	2.94	166.1	H-Bond (Ligand Donor)	false