scPDB - 3w33 entry

Protein Data Bank Entry:

PDB ID : 3w33

Resolution :1.700 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:	32.288
Number of residues:	40
Including
Standard Amino Acids:	40
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.182	982.125

% Hydrophobic	% Polar
50.17	49.83
According to VolSite

Ligand :

HET Code:	W19
Formula:	C25H22ClN5O3S
Molecular weight:	507.992 g/mol
DrugBank ID:	-
Buried Surface Area:	71.38 %
Polar Surface area:	136.64 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:	1
Rotatable Bonds:	7

Mass center Coordinates

X	Y	Z
16.5121	33.594	12.2449

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
C11	CD1	LEU- 718	4.38	0	Hydrophobic	false
C23	CD1	LEU- 718	4	0	Hydrophobic	false
C11	CG1	VAL- 726	4.46	0	Hydrophobic	false
C7	CG1	VAL- 726	3.96	0	Hydrophobic	false
C7	CB	ALA- 743	3.89	0	Hydrophobic	false
C11	CB	ALA- 743	4.07	0	Hydrophobic	false
CL1	CB	LYS- 745	3.62	0	Hydrophobic	false
C16	CB	LYS- 745	3.71	0	Hydrophobic	false
C14	CD	LYS- 745	3.89	0	Hydrophobic	false
C5	SD	MET- 766	4.08	0	Hydrophobic	false
S34	CB	CYS- 775	4.16	0	Hydrophobic	false
C10	CD1	LEU- 777	4.48	0	Hydrophobic	false
S34	CB	LEU- 777	4.36	0	Hydrophobic	false
CL1	CB	LEU- 788	3.73	0	Hydrophobic	false
C3	CD1	LEU- 788	3.64	0	Hydrophobic	false
CL1	CG2	THR- 790	3.56	0	Hydrophobic	false
C7	CG2	THR- 790	3.71	0	Hydrophobic	false
N26	N	MET- 793	2.91	164.55	H-Bond (Protein Donor)	false
N28	O	MET- 793	2.91	142.37	H-Bond (Ligand Donor)	false
C11	CD1	LEU- 844	3.75	0	Hydrophobic	false
C22	CD2	LEU- 844	4.23	0	Hydrophobic	false
C2	CG2	THR- 854	3.81	0	Hydrophobic	false
S34	CZ	PHE- 856	3.41	0	Hydrophobic	false
C3	CG	LEU- 858	3.85	0	Hydrophobic	false
C23	CE1	PHE- 997	4.44	0	Hydrophobic	false
C23	CD2	LEU- 1001	4.41	0	Hydrophobic	false