scPDB - 4e6a entry

Protein Data Bank Entry:

PDB ID : 4e6a

Resolution :2.090 Å

Experimental Method : X-ray

Deposition Date : 2012-03-15

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_HUMAN
AC:	Q16539
Organism:	Homo sapiens
Reign:	Eukaryota
TaxID:	9606
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	46.125
Number of residues:	24
Including
Standard Amino Acids:	24
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.753	364.500

% Hydrophobic	% Polar
84.26	15.74
According to VolSite

Ligand :

HET Code:	0O9
Formula:	C32H64O10P
Molecular weight:	639.818 g/mol
DrugBank ID:	-
Buried Surface Area:	50.18 %
Polar Surface area:	156.78 Å2

Number of
H-Bond Acceptors:	10
H-Bond Donors:	3
Rings:	1
Aromatic rings:	0
Anionic atoms:	1
Cationic atoms:	0
Rule of Five Violation:	2
Rotatable Bonds:	28

Mass center Coordinates

X	Y	Z
4.79478	5.38548	0.519304

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
C21	CD1	LEU- 195	4.44	0	Hydrophobic	false
C27	CD1	LEU- 195	4.02	0	Hydrophobic	false
O8	O	LEU- 195	2.91	162.31	H-Bond (Ligand Donor)	false
C1	CB	ASN- 196	4.1	0	Hydrophobic	false
C20	CD2	TRP- 197	3.78	0	Hydrophobic	false
C21	CE3	TRP- 197	4.47	0	Hydrophobic	false
C22	CZ3	TRP- 197	3.69	0	Hydrophobic	false
C24	CZ3	TRP- 197	3.64	0	Hydrophobic	false
C6	CB	TRP- 197	3.59	0	Hydrophobic	false
C27	CD1	LEU- 232	3.99	0	Hydrophobic	false
C25	CG	PRO- 242	3.28	0	Hydrophobic	false
C24	CD2	LEU- 246	3.46	0	Hydrophobic	false
C25	CG	LEU- 246	3.67	0	Hydrophobic	false
C25	CD1	ILE- 250	3.55	0	Hydrophobic	false
C4	CB	ALA- 255	3.41	0	Hydrophobic	false
C27	CG1	ILE- 259	4.39	0	Hydrophobic	false
C25	CD1	ILE- 259	3.74	0	Hydrophobic	false
C21	CD1	ILE- 259	4.11	0	Hydrophobic	false