scPDB - 3p79 entry

Protein Data Bank Entry:

PDB ID : 3p79

Resolution :2.100 Å

Experimental Method : X-ray

Deposition Date : 2010-10-12

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Mitogen-activated protein kinase 14
ID:	MK14_MOUSE
AC:	P47811
Organism:	Mus musculus
Reign:	Eukaryota
TaxID:	10090
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	27.420
Number of residues:	32
Including
Standard Amino Acids:	32
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.660	553.500

% Hydrophobic	% Polar
52.44	47.56
According to VolSite

Ligand :

HET Code:	P79
Formula:	C24H29N5O4S
Molecular weight:	483.583 g/mol
DrugBank ID:	-
Buried Surface Area:	68.86 %
Polar Surface area:	121.78 Å2

Number of
H-Bond Acceptors:	5
H-Bond Donors:	2
Rings:	4
Aromatic rings:	3
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	5

Mass center Coordinates

X	Y	Z
52.2687	29.4734	-17.3109

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
C24	CG1	VAL- 38	4.22	0	Hydrophobic	false
C25	CB	ALA- 51	3.75	0	Hydrophobic	false
C26	CB	LYS- 53	3.61	0	Hydrophobic	false
C18	CD	LYS- 53	3.88	0	Hydrophobic	false
C31	CB	ARG- 67	4.34	0	Hydrophobic	false
C31	CB	ARG- 70	4.39	0	Hydrophobic	false
O33	NH1	ARG- 70	2.72	160.35	H-Bond (Protein Donor)	false
N12	OE1	GLU- 71	2.7	157.71	H-Bond (Ligand Donor)	false
C31	CB	GLU- 71	3.85	0	Hydrophobic	false
C7	CD1	LEU- 74	4.31	0	Hydrophobic	false
C22	CD2	LEU- 74	4.21	0	Hydrophobic	false
C5	CD1	LEU- 74	4.33	0	Hydrophobic	false
C19	CD1	LEU- 75	3.75	0	Hydrophobic	false
C22	CG	MET- 78	3.71	0	Hydrophobic	false
C22	CG1	VAL- 83	3.79	0	Hydrophobic	false
C23	CG1	VAL- 83	4.5	0	Hydrophobic	false
C18	CD1	ILE- 84	3.79	0	Hydrophobic	false
C19	CD1	ILE- 84	3.62	0	Hydrophobic	false
C19	CD1	LEU- 104	4.3	0	Hydrophobic	false
C27	CB	LEU- 104	3.71	0	Hydrophobic	false
C26	CG2	THR- 106	3.74	0	Hydrophobic	false
C21	CG2	ILE- 141	4.48	0	Hydrophobic	false
C22	CD1	ILE- 141	4.3	0	Hydrophobic	false
C23	CD1	ILE- 141	4.16	0	Hydrophobic	false
C21	CG2	ILE- 146	4.21	0	Hydrophobic	false
C21	CB	HIS- 148	4.46	0	Hydrophobic	false
C23	CG2	ILE- 166	3.92	0	Hydrophobic	false
C16	CD1	LEU- 167	4.11	0	Hydrophobic	false
C7	CB	ASP- 168	3.7	0	Hydrophobic	false
O13	N	ASP- 168	2.92	165.6	H-Bond (Protein Donor)	false