scPDB - 4qmu entry

Protein Data Bank Entry:

PDB ID : 4qmu

Resolution :1.550 Å

Experimental Method : X-ray

Deposition Date : 2014-06-16

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:	6.750	6.750	6.750	0.000	6.750	1

List of CHEMBLId :

CHEMBL191003

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
A	100 %

Ligand binding site composition:

B-Factor:	23.651
Number of residues:	30
Including
Standard Amino Acids:	29
Non Standard Amino Acids:	1
Water Molecules:	0
Cofactors:
Metals:	MG

Cavity properties

Ligandability	Volume (Å3)
0.862	408.375

% Hydrophobic	% Polar
47.11	52.89
According to VolSite

Ligand :

HET Code:	SKE
Formula:	C15H12F2N6O3S
Molecular weight:	394.356 g/mol
DrugBank ID:	-
Buried Surface Area:	50.03 %
Polar Surface area:	154.36 Å2

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

Mass center Coordinates

X	Y	Z
-3.33904	-0.692889	15.109

Binding mode :

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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
F2	CD1	ILE- 30	3.88	0	Hydrophobic	false
F2	CB	VAL- 38	3.43	0	Hydrophobic	false
C15	CG2	VAL- 38	3.94	0	Hydrophobic	false
N1	O	GLU- 100	2.8	152.46	H-Bond (Ligand Donor)	false
N2	N	LEU- 102	3.02	169.71	H-Bond (Protein Donor)	false
N3	O	LEU- 102	2.67	133.26	H-Bond (Ligand Donor)	false
N4	OD2	ASP- 109	2.75	164.64	H-Bond (Ligand Donor)	false
F1	CD1	LEU- 151	3.58	0	Hydrophobic	false
F1	CB	ALA- 161	3.65	0	Hydrophobic	false
N4	OH	TYR- 291	3.38	172.48	H-Bond (Ligand Donor)	false