scPDB - 4qo9 entry

Protein Data Bank Entry:

PDB ID : 4qo9

Resolution :2.200 Å

Experimental Method : X-ray

Deposition Date : 2014-06-19

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 24
ID:	STK24_HUMAN
AC:	Q9Y6E0
Organism:	Homo sapiens
Reign:	Eukaryota
TaxID:	9606
EC Number:	2.7.11.1

Chains:

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

Ligand binding site composition:

B-Factor:	23.621
Number of residues:	35
Including
Standard Amino Acids:	34
Non Standard Amino Acids:	0
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.883	688.500

% Hydrophobic	% Polar
45.59	54.41
According to VolSite

Ligand :

HET Code:	627
Formula:	C26H31N6O3
Molecular weight:	475.563 g/mol
DrugBank ID:	DB11778
Buried Surface Area:	50.64 %
Polar Surface area:	95 Å2

Number of
H-Bond Acceptors:	5
H-Bond Donors:	3
Rings:	5
Aromatic rings:	3
Anionic atoms:	0
Cationic atoms:	1
Rule of Five Violation:	0
Rotatable Bonds:	6

Mass center Coordinates

X	Y	Z
18.8229	-8.87083	13.9738

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
C9	CD1	ILE- 30	3.86	0	Hydrophobic	false
C36	CZ	PHE- 35	3.42	0	Hydrophobic	false
C20	CG2	VAL- 38	4.49	0	Hydrophobic	false
C36	CG2	VAL- 38	4.46	0	Hydrophobic	false
O26	NZ	LYS- 53	3.05	175.64	H-Bond (Protein Donor)	false
C20	CD	LYS- 53	4.3	0	Hydrophobic	false
C36	CD	LYS- 53	3.86	0	Hydrophobic	false
N2	O	GLU- 100	2.59	161.61	H-Bond (Ligand Donor)	false
N4	N	LEU- 102	2.84	153.44	H-Bond (Protein Donor)	false
N5	O	LEU- 102	2.88	138.35	H-Bond (Ligand Donor)	false
C33	CD1	LEU- 151	4.28	0	Hydrophobic	false
C35	CD2	LEU- 151	3.9	0	Hydrophobic	false
C33	CB	ALA- 161	3.67	0	Hydrophobic	false
C33	CB	ASP- 162	3.9	0	Hydrophobic	false
C18	CE2	TYR- 291	3.93	0	Hydrophobic	false
O26	O	HOH- 512	3.16	164.47	H-Bond (Protein Donor)	false