scPDB - 4qmy entry

Protein Data Bank Entry:

PDB ID : 4qmy

Resolution :1.880 Å

Experimental Method : X-ray

Deposition Date : 2014-06-16

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
A	100 %

Ligand binding site composition:

B-Factor:	32.365
Number of residues:	35
Including
Standard Amino Acids:	32
Non Standard Amino Acids:	0
Water Molecules:	3
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.725	570.375

% Hydrophobic	% Polar
39.64	60.36
According to VolSite

Ligand :

HET Code:	STU
Formula:	C28H27N4O3
Molecular weight:	467.539 g/mol
DrugBank ID:	DB02010
Buried Surface Area:	53.7 %
Polar Surface area:	74.03 Å2

Number of
H-Bond Acceptors:	3
H-Bond Donors:	2
Rings:	8
Aromatic rings:	5
Anionic atoms:	0
Cationic atoms:	1
Rule of Five Violation:	0
Rotatable Bonds:	2

Mass center Coordinates

X	Y	Z
23.8729	-0.614971	73.2823

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
C1	CB	ILE- 30	4.42	0	Hydrophobic	false
C5	CD1	ILE- 30	3.96	0	Hydrophobic	false
C4	CD1	ILE- 30	4.08	0	Hydrophobic	false
C26	CZ	PHE- 35	3.55	0	Hydrophobic	false
C18	CG1	VAL- 38	4.44	0	Hydrophobic	false
C17	CG2	VAL- 38	4.18	0	Hydrophobic	false
C26	CG2	VAL- 38	3.93	0	Hydrophobic	false
C7	CB	ALA- 51	4.22	0	Hydrophobic	false
C15	CD	LYS- 53	3.89	0	Hydrophobic	false
C13	CE	MET- 99	3.84	0	Hydrophobic	false
O5	N	LEU- 102	2.6	162.84	H-Bond (Protein Donor)	false
C27	CD2	LEU- 151	4.15	0	Hydrophobic	false
C7	CD1	LEU- 151	3.36	0	Hydrophobic	false
C15	CB	ASP- 162	3.71	0	Hydrophobic	false
N4	O	HOH- 540	2.71	160.73	H-Bond (Ligand Donor)	false