scPDB - 1xkk entry

Protein Data Bank Entry:

PDB ID : 1xkk

Resolution :2.400 Å

Experimental Method : X-ray

Deposition Date : 2004-09-29

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:	6.070	8.450	8.550	0.580	9.040	22

List of CHEMBLId :

CHEMBL554

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:	37.241
Number of residues:	45
Including
Standard Amino Acids:	44
Non Standard Amino Acids:	0
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.330	550.125

% Hydrophobic	% Polar
57.67	42.33
According to VolSite

Ligand :

HET Code:	FMM
Formula:	C29H26ClFN4O4S
Molecular weight:	581.058 g/mol
DrugBank ID:	DB01259
Buried Surface Area:	69.52 %
Polar Surface area:	114.72 Å2

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

Mass center Coordinates

X	Y	Z
17.1816	33.9317	38.4276

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
C14	CD1	LEU- 718	3.87	0	Hydrophobic	false
C40	CG1	VAL- 726	4.33	0	Hydrophobic	false
C38	CG1	VAL- 726	3.95	0	Hydrophobic	false
C38	CB	ALA- 743	3.98	0	Hydrophobic	false
C39	CB	ALA- 743	4.09	0	Hydrophobic	false
C28	CD	LYS- 745	4.45	0	Hydrophobic	false
C26	CD	LYS- 745	3.66	0	Hydrophobic	false
C36	CB	LYS- 745	3.41	0	Hydrophobic	false
C31	CG	MET- 766	3.85	0	Hydrophobic	false
C32	CB	MET- 766	4.49	0	Hydrophobic	false
C29	CE	MET- 766	3.32	0	Hydrophobic	false
F34	CB	CYS- 775	3.55	0	Hydrophobic	false
F34	CB	LEU- 777	4.39	0	Hydrophobic	false
C35	CD1	LEU- 777	3.98	0	Hydrophobic	false
C28	CD1	LEU- 788	3.94	0	Hydrophobic	false
CL3	CB	LEU- 788	3.75	0	Hydrophobic	false
F34	CB	THR- 790	3.78	0	Hydrophobic	false
CL3	CG2	THR- 790	3.6	0	Hydrophobic	false
C16	CD1	LEU- 792	3.71	0	Hydrophobic	false
C16	CB	MET- 793	4.15	0	Hydrophobic	false
N18	N	MET- 793	2.96	168.18	H-Bond (Protein Donor)	false
C1	CD2	LEU- 799	3.53	0	Hydrophobic	false
C1	CB	ARG- 841	4.21	0	Hydrophobic	false
C39	CD1	LEU- 844	3.76	0	Hydrophobic	false
C40	CD2	LEU- 844	4.06	0	Hydrophobic	false
C24	CG2	THR- 854	4.02	0	Hydrophobic	false
C31	CE1	PHE- 856	3.48	0	Hydrophobic	false
C28	CD1	LEU- 858	3.84	0	Hydrophobic	false
C15	CE	MET- 1002	4.02	0	Hydrophobic	false