scPDB - 4qmp entry

Protein Data Bank Entry:

PDB ID : 4qmp

Resolution :2.000 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:	33.973
Number of residues:	33
Including
Standard Amino Acids:	32
Non Standard Amino Acids:	0
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.039	675.000

% Hydrophobic	% Polar
43.50	56.50
According to VolSite

Ligand :

HET Code:	DKI
Formula:	C15H13F2N7O2S2
Molecular weight:	425.436 g/mol
DrugBank ID:	DB07664
Buried Surface Area:	59.41 %
Polar Surface area:	181.42 Å2

Number of
H-Bond Acceptors:	7
H-Bond Donors:	4
Rings:	3
Aromatic rings:	3
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	6

Mass center Coordinates

X	Y	Z
27.8014	-0.0267857	73.5976

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
FAF	CG1	ILE- 30	4.39	0	Hydrophobic	false
CAN	CB	ILE- 30	3.89	0	Hydrophobic	false
CAL	CD1	ILE- 30	3.8	0	Hydrophobic	false
FAF	CG2	VAL- 38	3.22	0	Hydrophobic	false
NAA	O	GLU- 100	2.81	159.84	H-Bond (Ligand Donor)	false
NAO	N	LEU- 102	3.15	178.62	H-Bond (Protein Donor)	false
NAR	O	LEU- 102	2.91	126.95	H-Bond (Ligand Donor)	false
NAB	OD2	ASP- 109	2.86	176.89	H-Bond (Ligand Donor)	false
FAG	CD2	LEU- 151	3.69	0	Hydrophobic	false
FAG	CB	ALA- 161	3.42	0	Hydrophobic	false
CAJ	CB	ASP- 162	3.88	0	Hydrophobic	false