scPDB - 4brx entry

Protein Data Bank Entry:

PDB ID : 4brx

Resolution :2.050 Å

Experimental Method : X-ray

Deposition Date : 2013-06-05

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Focal adhesion kinase 1
ID:	FAK1_CHICK
AC:	Q00944
Organism:	Gallus gallus
Reign:	Eukaryota
TaxID:	9031
EC Number:	2.7.10.2

Chains:

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

Ligand binding site composition:

B-Factor:	38.749
Number of residues:	32
Including
Standard Amino Acids:	31
Non Standard Amino Acids:	0
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.209	513.000

% Hydrophobic	% Polar
50.00	50.00
According to VolSite

Ligand :

HET Code:	KGW
Formula:	C22H25N7O3
Molecular weight:	435.479 g/mol
DrugBank ID:	-
Buried Surface Area:	58.49 %
Polar Surface area:	113.53 Å2

Number of
H-Bond Acceptors:	9
H-Bond Donors:	3
Rings:	4
Aromatic rings:	3
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	7

Mass center Coordinates

X	Y	Z
-10.4895	6.82156	-5.44091

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
CBC	CG2	ILE- 428	4.29	0	Hydrophobic	false
CAY	CG2	ILE- 428	3.92	0	Hydrophobic	false
CAU	CG2	ILE- 428	4.38	0	Hydrophobic	false
CAQ	CD1	ILE- 428	3.99	0	Hydrophobic	false
CAW	CG1	ILE- 428	4.13	0	Hydrophobic	false
CBA	CB	ILE- 428	3.91	0	Hydrophobic	false
CAL	CD1	ILE- 428	3.89	0	Hydrophobic	false
CAW	CB	VAL- 436	4.18	0	Hydrophobic	false
CAQ	CG1	VAL- 436	3.77	0	Hydrophobic	false
CAU	CD1	LEU- 501	4.44	0	Hydrophobic	false
CAS	CD1	LEU- 501	4.42	0	Hydrophobic	false
NAH	O	CYS- 502	3.08	149.52	H-Bond (Ligand Donor)	false
N1	N	CYS- 502	2.94	176.49	H-Bond (Protein Donor)	false
CBD	CG	GLU- 506	4.21	0	Hydrophobic	false
CAX	CG	GLU- 506	3.93	0	Hydrophobic	false
CAR	CD2	LEU- 553	4.19	0	Hydrophobic	false
CAJ	CD1	LEU- 553	4.35	0	Hydrophobic	false
OAI	N	ASP- 564	2.93	133.31	H-Bond (Protein Donor)	false
CAP	CD1	LEU- 567	3.6	0	Hydrophobic	false