scPDB - 3w32 entry

Protein Data Bank Entry:

PDB ID : 3w32

Resolution :1.800 Å

Experimental Method : X-ray

Deposition Date : 2012-12-07

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:	37.498
Number of residues:	41
Including
Standard Amino Acids:	41
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.250	1019.250

% Hydrophobic	% Polar
53.31	46.69
According to VolSite

Ligand :

HET Code:	W32
Formula:	C25H23ClF3N5O4S
Molecular weight:	581.994 g/mol
DrugBank ID:	-
Buried Surface Area:	66.82 %
Polar Surface area:	130.69 Å2

Number of
H-Bond Acceptors:	8
H-Bond Donors:	3
Rings:	4
Aromatic rings:	3
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	1
Rotatable Bonds:	9

Mass center Coordinates

X	Y	Z
16.5937	33.208	12.2642

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
C21	CD1	LEU- 718	4.2	0	Hydrophobic	false
C7	CG1	VAL- 726	4.05	0	Hydrophobic	false
C7	CB	ALA- 743	3.88	0	Hydrophobic	false
C9	CB	ALA- 743	4.02	0	Hydrophobic	false
CL1	CB	LYS- 745	3.62	0	Hydrophobic	false
C14	CB	LYS- 745	3.77	0	Hydrophobic	false
C13	CD	LYS- 745	3.62	0	Hydrophobic	false
F37	CB	MET- 766	3.94	0	Hydrophobic	false
C1	SD	MET- 766	3.91	0	Hydrophobic	false
F35	CB	CYS- 775	3.44	0	Hydrophobic	false
C6	CD1	LEU- 777	4.33	0	Hydrophobic	false
F36	CD1	LEU- 777	4.38	0	Hydrophobic	false
F37	CB	LEU- 777	3.88	0	Hydrophobic	false
CL1	CB	LEU- 788	3.87	0	Hydrophobic	false
C4	CD1	LEU- 788	3.66	0	Hydrophobic	false
F36	CB	THR- 790	3.88	0	Hydrophobic	false
CL1	CG2	THR- 790	3.5	0	Hydrophobic	false
C7	CG2	THR- 790	3.7	0	Hydrophobic	false
C21	CD1	LEU- 792	4.38	0	Hydrophobic	false
N26	N	MET- 793	2.85	158.13	H-Bond (Protein Donor)	false
N28	O	MET- 793	2.78	140.87	H-Bond (Ligand Donor)	false
C9	CD1	LEU- 844	3.92	0	Hydrophobic	false
C20	CD2	LEU- 844	4.4	0	Hydrophobic	false
F35	CB	THR- 854	3.97	0	Hydrophobic	false
C3	CG2	THR- 854	3.89	0	Hydrophobic	false
C5	CB	ASP- 855	4.16	0	Hydrophobic	false
F37	CZ	PHE- 856	3.2	0	Hydrophobic	false
C4	CD1	LEU- 858	4.25	0	Hydrophobic	false
C20	CZ	PHE- 997	3.83	0	Hydrophobic	false
C21	CE1	PHE- 997	3.61	0	Hydrophobic	false
C21	CD2	LEU- 1001	4.33	0	Hydrophobic	false