scPDB - 3et7 entry

Protein Data Bank Entry:

PDB ID : 3et7

Resolution :2.700 Å

Experimental Method : X-ray

Deposition Date : 2008-10-07

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Protein-tyrosine kinase 2-beta
ID:	FAK2_HUMAN
AC:	Q14289
Organism:	Homo sapiens
Reign:	Eukaryota
TaxID:	9606
EC Number:	2.7.10.2

Chains:

Chain Name:	Percentage of Residues within binding site
A	100 %

Ligand binding site composition:

B-Factor:	54.607
Number of residues:	29
Including
Standard Amino Acids:	29
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.215	617.625

% Hydrophobic	% Polar
53.55	46.45
According to VolSite

Ligand :

HET Code:	349
Formula:	C24H21F3N6O3S
Molecular weight:	530.522 g/mol
DrugBank ID:	-
Buried Surface Area:	49.95 %
Polar Surface area:	125.02 Å2

Number of
H-Bond Acceptors:	8
H-Bond Donors:	2
Rings:	5
Aromatic rings:	2
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	1
Rotatable Bonds:	8

Mass center Coordinates

X	Y	Z
23.092	66.0702	18.2946

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
C10	CD1	LEU- 431	4.17	0	Hydrophobic	false
C12	CD2	LEU- 431	3.7	0	Hydrophobic	false
C18	CD2	LEU- 431	3.74	0	Hydrophobic	false
C23	CG1	VAL- 439	3.95	0	Hydrophobic	false
F4	CG1	VAL- 439	4.19	0	Hydrophobic	false
F4	CB	ALA- 455	3.81	0	Hydrophobic	false
F1	CG1	VAL- 487	3.69	0	Hydrophobic	false
F4	CG	MET- 502	3.88	0	Hydrophobic	false
F1	CB	MET- 502	3.42	0	Hydrophobic	false
C10	CD1	LEU- 504	3.85	0	Hydrophobic	false
N7	N	TYR- 505	2.82	132.08	H-Bond (Protein Donor)	false
F1	CE1	TYR- 505	4.47	0	Hydrophobic	false
N9	O	TYR- 505	2.9	125.08	H-Bond (Ligand Donor)	false
C27	CG	GLU- 509	3.72	0	Hydrophobic	false
C24	CD2	LEU- 556	4.37	0	Hydrophobic	false
C25	CD1	LEU- 556	3.56	0	Hydrophobic	false
F3	CD1	LEU- 556	3.59	0	Hydrophobic	false
C11	CD2	LEU- 556	3.61	0	Hydrophobic	false