scPDB - 3h3c entry

Protein Data Bank Entry:

PDB ID : 3h3c

Resolution :2.000 Å

Experimental Method : X-ray

Deposition Date : 2009-04-16

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:	34.629
Number of residues:	33
Including
Standard Amino Acids:	32
Non Standard Amino Acids:	0
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.761	556.875

% Hydrophobic	% Polar
47.88	52.12
According to VolSite

Ligand :

HET Code:	P1E
Formula:	C19H26F3N6O2S
Molecular weight:	459.509 g/mol
DrugBank ID:	DB08341
Buried Surface Area:	55.72 %
Polar Surface area:	108.82 Å2

Number of
H-Bond Acceptors:	6
H-Bond Donors:	4
Rings:	3
Aromatic rings:	2
Anionic atoms:	0
Cationic atoms:	1
Rule of Five Violation:	0
Rotatable Bonds:	8

Mass center Coordinates

X	Y	Z
16.3513	-10.0568	3.7819

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
C28	CD2	LEU- 431	3.91	0	Hydrophobic	false
C3	CD1	LEU- 431	3.7	0	Hydrophobic	false
C28	CB	VAL- 439	4.31	0	Hydrophobic	false
C31	CG2	VAL- 439	3.78	0	Hydrophobic	false
F21	CB	ALA- 455	4.01	0	Hydrophobic	false
C12	CB	ALA- 455	4.07	0	Hydrophobic	false
F21	CD	LYS- 457	4.05	0	Hydrophobic	false
F22	CG1	VAL- 487	3.86	0	Hydrophobic	false
F16	CB	VAL- 487	3.86	0	Hydrophobic	false
F21	CG	MET- 502	3.73	0	Hydrophobic	false
F16	CB	MET- 502	3.4	0	Hydrophobic	false
C4	CD1	LEU- 504	4.32	0	Hydrophobic	false
F16	CE1	TYR- 505	4.22	0	Hydrophobic	false
N14	N	TYR- 505	3.09	175.59	H-Bond (Protein Donor)	false
N7	O	TYR- 505	3	130.32	H-Bond (Ligand Donor)	false
N26	OE2	GLU- 509	3.83	0	Ionic (Ligand Cationic)	false
C23	CG	GLU- 509	3.76	0	Hydrophobic	false
C23	CB	HIS- 512	4.42	0	Hydrophobic	false
F22	CD2	LEU- 556	3.83	0	Hydrophobic	false
C12	CG	LEU- 556	4.09	0	Hydrophobic	false
C5	CD1	LEU- 556	4	0	Hydrophobic	false
N8	O	HOH- 694	3.34	161.26	H-Bond (Ligand Donor)	false