scPDB - 4mvf entry

Protein Data Bank Entry:

PDB ID : 4mvf

Resolution :2.000 Å

Experimental Method : X-ray

Deposition Date : 2013-09-24

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Calcium-dependent protein kinase 2
ID:	CDPK2_PLAFK
AC:	O15865
Organism:	Plasmodium falciparum
Reign:	Eukaryota
TaxID:	5839
EC Number:	2.7.11.1

Chains:

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

Ligand binding site composition:

B-Factor:	23.090
Number of residues:	28
Including
Standard Amino Acids:	28
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.313	661.500

% Hydrophobic	% Polar
55.61	44.39
According to VolSite

Ligand :

HET Code:	STU
Formula:	C28H27N4O3
Molecular weight:	467.539 g/mol
DrugBank ID:	DB02010
Buried Surface Area:	59.32 %
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
32.0553	85.0449	22.1249

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
C20	CB	LEU- 78	3.84	0	Hydrophobic	false
C2	CD2	LEU- 78	4.09	0	Hydrophobic	false
C4	CD1	LEU- 78	3.81	0	Hydrophobic	false
C18	CG2	VAL- 86	4.02	0	Hydrophobic	false
C26	CG2	VAL- 86	3.97	0	Hydrophobic	false
C17	CG2	VAL- 86	3.6	0	Hydrophobic	false
C11	CG1	VAL- 86	4.11	0	Hydrophobic	false
C7	CB	ALA- 99	4.12	0	Hydrophobic	false
C14	CD	LYS- 101	3.88	0	Hydrophobic	false
C13	SD	MET- 146	4.48	0	Hydrophobic	false
N1	O	GLU- 147	2.99	154.97	H-Bond (Ligand Donor)	false
C4	CD1	LEU- 148	4.19	0	Hydrophobic	false
O5	N	CYS- 149	2.59	165.38	H-Bond (Protein Donor)	false
C4	CD2	LEU- 199	4.22	0	Hydrophobic	false
C27	CD2	LEU- 199	4.31	0	Hydrophobic	false
C6	CD2	LEU- 199	3.48	0	Hydrophobic	false
C27	CD1	ILE- 212	3.5	0	Hydrophobic	false
C13	CD1	ILE- 212	4.18	0	Hydrophobic	false
C14	CB	ASP- 213	4.01	0	Hydrophobic	false