scPDB - 4n0s entry

Protein Data Bank Entry:

PDB ID : 4n0s

Resolution :1.800 Å

Experimental Method : X-ray

Deposition Date : 2013-10-02

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 1
ID:	MK01_HUMAN
AC:	P28482
Organism:	Homo sapiens
Reign:	Eukaryota
TaxID:	9606
EC Number:	2.7.11.24

Chains:

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

Ligand binding site composition:

B-Factor:	31.921
Number of residues:	27
Including
Standard Amino Acids:	24
Non Standard Amino Acids:	1
Water Molecules:	2
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.778	445.500

% Hydrophobic	% Polar
53.03	46.97
According to VolSite

Ligand :

HET Code:	DHC
Formula:	C9H7O4
Molecular weight:	179.149 g/mol
DrugBank ID:	DB01880
Buried Surface Area:	63.11 %
Polar Surface area:	80.59 Å2

Number of
H-Bond Acceptors:	4
H-Bond Donors:	2
Rings:	1
Aromatic rings:	1
Anionic atoms:	1
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	2

Mass center Coordinates

X	Y	Z
-15.0354	12.9622	40.6418

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
C1'	CG1	VAL- 39	4.38	0	Hydrophobic	false
C4'	CB	ALA- 52	3.4	0	Hydrophobic	false
O4'	O	ASP- 106	2.67	147.52	H-Bond (Ligand Donor)	false
O3'	O	ASP- 106	3.41	166.87	H-Bond (Ligand Donor)	false
O4'	N	MET- 108	2.73	145.74	H-Bond (Protein Donor)	false
C4'	CB	MET- 108	4.18	0	Hydrophobic	false
C3'	CD1	LEU- 156	3.81	0	Hydrophobic	false
C6'	CD2	LEU- 156	4.24	0	Hydrophobic	false
C2'	SD	CME- 166	4.39	0	Hydrophobic	false