scPDB - 2pmn entry

Protein Data Bank Entry:

PDB ID : 2pmn

Resolution :2.800 Å

Experimental Method : X-ray

Deposition Date : 2007-04-23

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Protein kinase 7
ID:	Q7YTF7_PLAF7
AC:	Q7YTF7
Organism:	Plasmodium falciparum
Reign:	Eukaryota
TaxID:	36329
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	35.456
Number of residues:	32
Including
Standard Amino Acids:	31
Non Standard Amino Acids:	0
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.881	465.750

% Hydrophobic	% Polar
55.07	44.93
According to VolSite

Ligand :

HET Code:	K51
Formula:	C18H20N5O
Molecular weight:	322.384 g/mol
DrugBank ID:	-
Buried Surface Area:	62.89 %
Polar Surface area:	87.49 Å2

Number of
H-Bond Acceptors:	4
H-Bond Donors:	3
Rings:	3
Aromatic rings:	3
Anionic atoms:	0
Cationic atoms:	1
Rule of Five Violation:	0
Rotatable Bonds:	5

Mass center Coordinates

X	Y	Z
-11.5648	-33.4491	-19.3271

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
C17	CB	LEU- 34	3.63	0	Hydrophobic	false
C17	CB	ASN- 35	3.56	0	Hydrophobic	false
C8	CD1	ILE- 42	4.26	0	Hydrophobic	false
C14	CD1	ILE- 42	3.96	0	Hydrophobic	false
C17	CD1	ILE- 42	3.84	0	Hydrophobic	false
C12	CB	ALA- 53	4.11	0	Hydrophobic	false
C10	CD	LYS- 55	4.47	0	Hydrophobic	false
C7	CD2	LEU- 101	3.5	0	Hydrophobic	false
C11	CD2	LEU- 101	3.48	0	Hydrophobic	false
C11	CD1	TYR- 117	3.38	0	Hydrophobic	false
C12	CB	TYR- 117	4.13	0	Hydrophobic	false
N3	N	MET- 120	2.82	165.96	H-Bond (Protein Donor)	false
N5	OD2	ASP- 123	3.26	131.67	H-Bond (Ligand Donor)	false
O1	O	SER- 176	2.88	165.86	H-Bond (Ligand Donor)	false
C8	CD1	LEU- 179	3.71	0	Hydrophobic	false
C9	CB	SER- 189	4.28	0	Hydrophobic	false
N4	O	HOH- 387	2.93	179.96	H-Bond (Protein Donor)	false