scPDB - 4jrv entry

Protein Data Bank Entry:

PDB ID : 4jrv

Resolution :2.800 Å

Experimental Method : X-ray

Deposition Date : 2013-03-22

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:	74.744
Number of residues:	33
Including
Standard Amino Acids:	33
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.159	496.125

% Hydrophobic	% Polar
58.50	41.50
According to VolSite

Ligand :

HET Code:	KJV
Formula:	C32H34N5O3
Molecular weight:	536.644 g/mol
DrugBank ID:	-
Buried Surface Area:	56.72 %
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:	11

Mass center Coordinates

X	Y	Z
-23.1438	-51.6303	-1.75848

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
C18	CB	LEU- 694	4.14	0	Hydrophobic	false
C27	CD1	LEU- 694	3.45	0	Hydrophobic	false
C23	CB	LEU- 694	4.35	0	Hydrophobic	false
C26	CD2	LEU- 694	3.72	0	Hydrophobic	false
C1	CG1	VAL- 702	4.49	0	Hydrophobic	false
C13	CG1	VAL- 702	4.16	0	Hydrophobic	false
C19	CG2	VAL- 702	3.57	0	Hydrophobic	false
C18	CG1	VAL- 702	3.5	0	Hydrophobic	false
C1	CB	ALA- 719	4.24	0	Hydrophobic	false
C13	CB	ALA- 719	4.04	0	Hydrophobic	false
C	CD	LYS- 721	3.97	0	Hydrophobic	false
C14	CB	LYS- 721	3.82	0	Hydrophobic	false
C17	CD	LYS- 721	3.94	0	Hydrophobic	false
C16	SD	MET- 742	3.85	0	Hydrophobic	false
C15	CB	LEU- 764	3.87	0	Hydrophobic	false
C14	CG2	THR- 766	3.28	0	Hydrophobic	false
C27	CD1	LEU- 768	4.1	0	Hydrophobic	false
N3	N	MET- 769	3.23	138.9	H-Bond (Protein Donor)	false
C31	CB	ARG- 817	4.38	0	Hydrophobic	false
C1	CD1	LEU- 820	3.72	0	Hydrophobic	false
C22	CD2	LEU- 820	3.91	0	Hydrophobic	false
N34	OD1	ASP- 831	3.31	150.5	H-Bond (Ligand Donor)	false
O	OD2	ASP- 831	2.54	157.81	H-Bond (Ligand Donor)	false
N34	OD1	ASP- 831	3.31	0	Ionic (Ligand Cationic)	false