scPDB - 4ks8 entry

Protein Data Bank Entry:

PDB ID : 4ks8

Resolution :1.950 Å

Experimental Method : X-ray

Deposition Date : 2013-05-17

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Serine/threonine-protein kinase PAK 6
ID:	PAK6_HUMAN
AC:	Q9NQU5
Organism:	Homo sapiens
Reign:	Eukaryota
TaxID:	9606
EC Number:	2.7.11.1

Chains:

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

Ligand binding site composition:

B-Factor:	29.714
Number of residues:	25
Including
Standard Amino Acids:	24
Non Standard Amino Acids:	0
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.804	621.000

% Hydrophobic	% Polar
47.28	52.72
According to VolSite

Ligand :

HET Code:	B49
Formula:	C22H28FN4O2
Molecular weight:	399.482 g/mol
DrugBank ID:	DB01268
Buried Surface Area:	43.86 %
Polar Surface area:	78.43 Å2

Number of
H-Bond Acceptors:	2
H-Bond Donors:	4
Rings:	3
Aromatic rings:	2
Anionic atoms:	0
Cationic atoms:	1
Rule of Five Violation:	0
Rotatable Bonds:	7

Mass center Coordinates

X	Y	Z
4.40217	8.49217	25.7753

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
C12	CD1	ILE- 413	4.18	0	Hydrophobic	false
C7	CG2	VAL- 421	4.27	0	Hydrophobic	false
C16	CB	ALA- 434	3.61	0	Hydrophobic	false
C6	CG1	VAL- 465	3.89	0	Hydrophobic	false
C5	CE	MET- 481	3.33	0	Hydrophobic	false
C5	CE	MET- 481	3.33	0	Hydrophobic	false
N24	O	GLU- 482	2.88	163.3	H-Bond (Ligand Donor)	false
C4	CE1	PHE- 483	3.5	0	Hydrophobic	false
O27	N	LEU- 484	2.75	164.55	H-Bond (Protein Donor)	false
C42	CB	ASP- 491	4.29	0	Hydrophobic	false
C12	CD2	LEU- 533	4.12	0	Hydrophobic	false
C17	CD1	LEU- 533	3.3	0	Hydrophobic	false
F29	CB	SER- 543	4.23	0	Hydrophobic	false
N25	O	HOH- 956	2.66	126.6	H-Bond (Ligand Donor)	false