scPDB - 4gu9 entry

Protein Data Bank Entry:

PDB ID : 4gu9

Resolution :2.400 Å

Experimental Method : X-ray

Deposition Date : 2012-08-29

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:	4.370	4.370	4.370	0.000	4.370	2

List of CHEMBLId :

CHEMBL2315560

Binding Site :

Uniprot Annotation

Name:	Focal adhesion kinase 1
ID:	FAK1_HUMAN
AC:	Q05397
Organism:	Homo sapiens
Reign:	Eukaryota
TaxID:	9606
EC Number:	2.7.10.2

Chains:

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

Ligand binding site composition:

B-Factor:	40.591
Number of residues:	21
Including
Standard Amino Acids:	21
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.983	587.250

% Hydrophobic	% Polar
51.72	48.28
According to VolSite

Ligand :

HET Code:	4GU
Formula:	C11H8FN5
Molecular weight:	229.213 g/mol
DrugBank ID:	-
Buried Surface Area:	62.87 %
Polar Surface area:	66.48 Å2

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

Mass center Coordinates

X	Y	Z
16.11	-9.70506	3.16165

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
F13	CG2	VAL- 436	3.59	0	Hydrophobic	false
C2	CB	ALA- 452	3.97	0	Hydrophobic	false
N8	O	GLU- 500	2.8	149.72	H-Bond (Ligand Donor)	false
N7	N	CYS- 502	2.96	164.57	H-Bond (Protein Donor)	false
C16	CB	GLU- 506	4.24	0	Hydrophobic	false
C2	CD1	LEU- 553	3.57	0	Hydrophobic	false
C14	CD2	LEU- 553	3.65	0	Hydrophobic	false