scPDB - 3p7a entry

Protein Data Bank Entry:

PDB ID : 3p7a

Resolution :2.310 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:	23.691
Number of residues:	29
Including
Standard Amino Acids:	29
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.535	526.500

% Hydrophobic	% Polar
53.21	46.79
According to VolSite

Ligand :

HET Code:	P7A
Formula:	C23H27N3O3S2
Molecular weight:	457.609 g/mol
DrugBank ID:	-
Buried Surface Area:	60.4 %
Polar Surface area:	115.12 Å2

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

Mass center Coordinates

X	Y	Z
49.6831	31.9219	-17.4905

Binding mode :

What is Poseview ?

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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
C6	CG2	VAL- 38	4.19	0	Hydrophobic	false
C34	CB	ALA- 51	3.87	0	Hydrophobic	false
C4	CD	LYS- 53	4.21	0	Hydrophobic	false
C33	CB	LYS- 53	3.58	0	Hydrophobic	false
N2	OE1	GLU- 71	3.38	135.26	H-Bond (Ligand Donor)	false
N9	OE1	GLU- 71	3.15	162.56	H-Bond (Ligand Donor)	false
C24	CB	GLU- 71	4.38	0	Hydrophobic	false
S1	CD1	LEU- 74	3.71	0	Hydrophobic	false
C19	CD2	LEU- 74	4.03	0	Hydrophobic	false
C24	CD1	LEU- 74	4.04	0	Hydrophobic	false
C31	CD1	LEU- 75	4.05	0	Hydrophobic	false
C19	CG	MET- 78	3.84	0	Hydrophobic	false
C17	CG1	VAL- 83	4.32	0	Hydrophobic	false
C8	CD1	ILE- 84	4.41	0	Hydrophobic	false
C17	CG2	ILE- 84	4.04	0	Hydrophobic	false
C4	CD1	ILE- 84	3.78	0	Hydrophobic	false
C32	CB	LEU- 104	3.56	0	Hydrophobic	false
C33	CG2	THR- 106	3.33	0	Hydrophobic	false
O1	N	ASP- 168	2.65	140.1	H-Bond (Protein Donor)	false
S1	CB	ASP- 168	3.76	0	Hydrophobic	false
C20	CB	ASP- 168	4.29	0	Hydrophobic	false