scPDB - 4ks7 entry

Protein Data Bank Entry:

PDB ID : 4ks7

Resolution :1.400 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:	21.135
Number of residues:	37
Including
Standard Amino Acids:	34
Non Standard Amino Acids:	0
Water Molecules:	3
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.155	891.000

% Hydrophobic	% Polar
48.48	51.52
According to VolSite

Ligand :

HET Code:	X4Z
Formula:	C25H30N8OS
Molecular weight:	490.624 g/mol
DrugBank ID:	-
Buried Surface Area:	57.43 %
Polar Surface area:	129.49 Å2

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

Mass center Coordinates

X	Y	Z
31.9001	37.5775	27.552

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
C25	CG1	ILE- 413	3.98	0	Hydrophobic	false
C11	CG2	VAL- 421	4.18	0	Hydrophobic	false
C25	CG1	VAL- 421	4.22	0	Hydrophobic	false
C26	CG2	VAL- 421	4.16	0	Hydrophobic	false
C33	CG2	VAL- 421	4.49	0	Hydrophobic	false
C29	CG2	VAL- 421	3.2	0	Hydrophobic	false
C11	CB	ALA- 434	3.71	0	Hydrophobic	false
C11	CG	LYS- 436	3.92	0	Hydrophobic	false
C10	CG1	VAL- 465	4.48	0	Hydrophobic	false
C10	SD	MET- 481	3.7	0	Hydrophobic	false
C11	CG	MET- 481	3.81	0	Hydrophobic	false
N6	O	GLU- 482	2.78	149.25	H-Bond (Ligand Donor)	false
S19	CE1	PHE- 483	4.21	0	Hydrophobic	false
N7	O	LEU- 484	2.92	161.99	H-Bond (Ligand Donor)	false
N8	N	LEU- 484	2.81	169.23	H-Bond (Protein Donor)	false
C10	CD1	LEU- 533	3.75	0	Hydrophobic	false
N30	OD2	ASP- 544	2.72	146.46	H-Bond (Ligand Donor)	false
N30	OD1	ASP- 544	3.06	136.94	H-Bond (Ligand Donor)	false
N30	OD2	ASP- 544	2.72	0	Ionic (Ligand Cationic)	false
N30	OD1	ASP- 544	3.06	0	Ionic (Ligand Cationic)	false
O17	O	HOH- 817	2.68	164.13	H-Bond (Protein Donor)	false