scPDB - 4kao entry

Protein Data Bank Entry:

PDB ID : 4kao

Resolution :2.390 Å

Experimental Method : X-ray

Deposition Date : 2013-04-22

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_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:	55.866
Number of residues:	35
Including
Standard Amino Acids:	35
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.432	813.375

% Hydrophobic	% Polar
60.58	39.42
According to VolSite

Ligand :

HET Code:	KAO
Formula:	C26H27N5O
Molecular weight:	425.525 g/mol
DrugBank ID:	-
Buried Surface Area:	60.97 %
Polar Surface area:	71.84 Å2

Number of
H-Bond Acceptors:	3
H-Bond Donors:	2
Rings:	4
Aromatic rings:	4
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	1
Rotatable Bonds:	5

Mass center Coordinates

X	Y	Z
0.632656	6.96956	-13.0469

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
C29	CD1	ILE- 428	3.54	0	Hydrophobic	false
C28	CG1	VAL- 436	4.07	0	Hydrophobic	false
C27	CB	ALA- 452	3.92	0	Hydrophobic	false
N6	OE2	GLU- 471	2.76	145.82	H-Bond (Ligand Donor)	false
C15	CB	GLU- 471	3.64	0	Hydrophobic	false
C17	CG	GLU- 471	3.63	0	Hydrophobic	false
C13	CG2	THR- 474	3.9	0	Hydrophobic	false
C14	CB	THR- 474	4.19	0	Hydrophobic	false
C10	CG	MET- 475	4.4	0	Hydrophobic	false
C26	CE	MET- 475	4.35	0	Hydrophobic	false
C10	CD1	PHE- 478	3.54	0	Hydrophobic	false
C9	CG2	ILE- 483	3.74	0	Hydrophobic	false
C25	CG1	VAL- 484	4.2	0	Hydrophobic	false
C26	CG2	VAL- 484	3.85	0	Hydrophobic	false
C22	CE	MET- 499	4.05	0	Hydrophobic	false
C26	CE	MET- 499	3.85	0	Hydrophobic	false
C25	CG	MET- 499	3.5	0	Hydrophobic	false
N31	N	CYS- 502	3.21	176.66	H-Bond (Protein Donor)	false
C11	CD1	LEU- 537	4.45	0	Hydrophobic	false
C11	CE1	PHE- 542	3.59	0	Hydrophobic	false
C24	CD1	LEU- 553	3.75	0	Hydrophobic	false
C27	CD1	LEU- 553	3.5	0	Hydrophobic	false
C9	CG	LEU- 562	4.35	0	Hydrophobic	false
O19	N	ASP- 564	2.83	159.19	H-Bond (Protein Donor)	false
C17	CB	ASP- 564	3.86	0	Hydrophobic	false
C22	CD1	PHE- 565	3.34	0	Hydrophobic	false