scPDB - 3fzs entry

Protein Data Bank Entry:

PDB ID : 3fzs

Resolution :1.750 Å

Experimental Method : X-ray

Deposition Date : 2009-01-26

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:	6.000	6.000	6.000	0.000	6.000	2

List of CHEMBLId :

CHEMBL103667

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:	16.898
Number of residues:	36
Including
Standard Amino Acids:	35
Non Standard Amino Acids:	0
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.881	526.500

% Hydrophobic	% Polar
53.85	46.15
According to VolSite

Ligand :

HET Code:	B96
Formula:	C31H38N5O3
Molecular weight:	528.665 g/mol
DrugBank ID:	DB03044
Buried Surface Area:	58.26 %
Polar Surface area:	81.85 Å2

Number of
H-Bond Acceptors:	4
H-Bond Donors:	3
Rings:	5
Aromatic rings:	4
Anionic atoms:	0
Cationic atoms:	1
Rule of Five Violation:	1
Rotatable Bonds:	8

Mass center Coordinates

X	Y	Z
-3.74105	-3.32408	12.4515

Binding mode :

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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
C42	CG1	VAL- 439	4.07	0	Hydrophobic	false
C34	CB	ALA- 455	3.84	0	Hydrophobic	false
C8	CD	LYS- 457	4.14	0	Hydrophobic	false
N2	OE2	GLU- 474	2.76	156.91	H-Bond (Ligand Donor)	false
N9	OE2	GLU- 474	2.94	148.29	H-Bond (Ligand Donor)	false
C22	CB	GLU- 474	3.62	0	Hydrophobic	false
C21	CG	GLU- 474	3.62	0	Hydrophobic	false
C23	CD1	ILE- 477	3.92	0	Hydrophobic	false
C24	CG2	ILE- 477	4.33	0	Hydrophobic	false
C17	SD	MET- 478	4.1	0	Hydrophobic	false
C24	SD	MET- 478	4	0	Hydrophobic	false
C17	CD1	LEU- 481	3.23	0	Hydrophobic	false
C17	CG2	ILE- 486	4.04	0	Hydrophobic	false
C19	CG2	ILE- 486	4.1	0	Hydrophobic	false
C31	CG2	VAL- 487	3.78	0	Hydrophobic	false
C32	CB	VAL- 487	3.61	0	Hydrophobic	false
C4	CG	MET- 502	4	0	Hydrophobic	false
C31	CE	MET- 502	3.42	0	Hydrophobic	false
C34	CB	MET- 502	4.17	0	Hydrophobic	false
C32	CB	MET- 502	3.41	0	Hydrophobic	false
C34	CD2	LEU- 504	3.74	0	Hydrophobic	false
C46	CG	GLU- 509	3.72	0	Hydrophobic	false
C48	CG	GLU- 509	4.02	0	Hydrophobic	false
C17	CD2	LEU- 540	4.41	0	Hydrophobic	false
C18	CD1	LEU- 540	4.02	0	Hydrophobic	false
C46	CD2	LEU- 556	3.67	0	Hydrophobic	false
C33	CD1	LEU- 556	3.81	0	Hydrophobic	false
C19	CG	LEU- 565	4.34	0	Hydrophobic	false
O1	N	ASP- 567	2.96	172.83	H-Bond (Protein Donor)	false
C18	CB	ASP- 567	4.45	0	Hydrophobic	false
C42	CB	PHE- 568	4.19	0	Hydrophobic	false
C46	CE2	PHE- 568	3.65	0	Hydrophobic	false
C7	CB	PHE- 568	3.97	0	Hydrophobic	false
C5	CD1	PHE- 568	3.44	0	Hydrophobic	false