scPDB - 3w2r entry

Protein Data Bank Entry:

PDB ID : 3w2r

Resolution :2.050 Å

Experimental Method : X-ray

Deposition Date : 2012-12-03

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:	42.741
Number of residues:	41
Including
Standard Amino Acids:	41
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.206	1441.125

% Hydrophobic	% Polar
52.69	47.31
According to VolSite

Ligand :

HET Code:	W2R
Formula:	C29H33ClN6O4
Molecular weight:	565.063 g/mol
DrugBank ID:	-
Buried Surface Area:	70.34 %
Polar Surface area:	122.56 Å2

Number of
H-Bond Acceptors:	7
H-Bond Donors:	4
Rings:	5
Aromatic rings:	4
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	2
Rotatable Bonds:	11

Mass center Coordinates

X	Y	Z
4.4843	12.1691	45.7849

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
C12	CD1	LEU- 718	4.42	0	Hydrophobic	false
C26	CD1	LEU- 718	4.09	0	Hydrophobic	false
C21	CD1	PHE- 723	3.59	0	Hydrophobic	false
C23	CD2	PHE- 723	3.73	0	Hydrophobic	false
C26	CG1	VAL- 726	4.48	0	Hydrophobic	false
C8	CG1	VAL- 726	3.77	0	Hydrophobic	false
C3	CG2	VAL- 726	4.03	0	Hydrophobic	false
C12	CB	ALA- 743	4.43	0	Hydrophobic	false
CL1	CB	ALA- 743	4.33	0	Hydrophobic	false
C8	CB	ALA- 743	3.69	0	Hydrophobic	false
O36	NZ	LYS- 745	2.76	158.71	H-Bond (Protein Donor)	false
C16	CD	LYS- 745	3.83	0	Hydrophobic	false
C7	CD	LYS- 745	3.67	0	Hydrophobic	false
CL1	CB	LYS- 745	3.66	0	Hydrophobic	false
C25	CD2	LEU- 747	4.43	0	Hydrophobic	false
C22	CD1	LEU- 747	3.78	0	Hydrophobic	false
C22	CG1	ILE- 759	4.08	0	Hydrophobic	false
C20	CG	GLU- 762	4.32	0	Hydrophobic	false
C23	CG	GLU- 762	4.5	0	Hydrophobic	false
C24	CB	GLU- 762	4.04	0	Hydrophobic	false
C2	SD	MET- 766	4.03	0	Hydrophobic	false
C7	SD	MET- 766	4.28	0	Hydrophobic	false
C24	CE	MET- 766	4.23	0	Hydrophobic	false
C1	SG	CYS- 775	3.68	0	Hydrophobic	false
CL1	CB	LEU- 788	4.48	0	Hydrophobic	false
C7	CD1	LEU- 788	3.88	0	Hydrophobic	false
C17	SD	MET- 790	4.37	0	Hydrophobic	false
CL1	CG	MET- 790	3.69	0	Hydrophobic	false
C4	CE	MET- 790	3.27	0	Hydrophobic	false
N30	N	MET- 793	3.01	173.06	H-Bond (Protein Donor)	false
C12	CD2	LEU- 844	3.76	0	Hydrophobic	false
C29	CD2	LEU- 844	3.94	0	Hydrophobic	false
C27	CD2	LEU- 844	3.73	0	Hydrophobic	false
C3	CG2	THR- 854	3.99	0	Hydrophobic	false
C28	CG2	THR- 854	3.79	0	Hydrophobic	false
C28	CB	ASP- 855	4.06	0	Hydrophobic	false
C5	CB	ASP- 855	4.01	0	Hydrophobic	false
C23	CG	ARG- 858	3.68	0	Hydrophobic	false