scPDB - 4gue entry

Protein Data Bank Entry:

PDB ID : 4gue

Resolution :1.800 Å

Experimental Method : X-ray

Deposition Date : 2012-08-29

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Ribosomal protein S6 kinase alpha-3
ID:	KS6A3_MOUSE
AC:	P18654
Organism:	Mus musculus
Reign:	Eukaryota
TaxID:	10090
EC Number:	2.7.11.1

Chains:

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

Ligand binding site composition:

B-Factor:	32.552
Number of residues:	30
Including
Standard Amino Acids:	29
Non Standard Amino Acids:	0
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.807	509.625

% Hydrophobic	% Polar
73.51	26.49
According to VolSite

Ligand :

HET Code:	QCT
Formula:	C21H19O11
Molecular weight:	447.369 g/mol
DrugBank ID:	-
Buried Surface Area:	61.37 %
Polar Surface area:	189.2 Å2

Number of
H-Bond Acceptors:	11
H-Bond Donors:	6
Rings:	4
Aromatic rings:	2
Anionic atoms:	1
Cationic atoms:	0
Rule of Five Violation:	2
Rotatable Bonds:	3

Mass center Coordinates

X	Y	Z
33.6852	5.14562	9.16584

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
C26	CD1	ILE- 52	4.38	0	Hydrophobic	false
C21	CB	PHE- 79	4.36	0	Hydrophobic	false
C6	CB	ALA- 98	4.02	0	Hydrophobic	false
C21	CD	LYS- 100	3.83	0	Hydrophobic	false
C26	CD1	LEU- 102	3.96	0	Hydrophobic	false
C8	CG2	VAL- 131	4.16	0	Hydrophobic	false
C26	CD1	LEU- 145	3.72	0	Hydrophobic	false
C8	CD2	LEU- 147	4.24	0	Hydrophobic	false
C6	CB	LEU- 147	3.61	0	Hydrophobic	false
C5	CD1	LEU- 147	3.83	0	Hydrophobic	false
O4	O	ASP- 148	2.55	160.9	H-Bond (Ligand Donor)	false
C7	CB	LEU- 150	4.42	0	Hydrophobic	false
C13	CD2	LEU- 155	3.73	0	Hydrophobic	false
O6	O	GLU- 197	2.65	140.08	H-Bond (Ligand Donor)	false
C16	CD1	LEU- 200	3.77	0	Hydrophobic	false
C8	CD1	LEU- 200	3.69	0	Hydrophobic	false
C15	CD2	LEU- 200	3.87	0	Hydrophobic	false
C16	CG2	THR- 210	4.13	0	Hydrophobic	false
C26	CD2	LEU- 214	4.26	0	Hydrophobic	false
C15	CD2	LEU- 214	3.49	0	Hydrophobic	false