scPDB - 3s4q entry

Protein Data Bank Entry:

PDB ID : 3s4q

Resolution :2.270 Å

Experimental Method : X-ray

Deposition Date : 2011-05-20

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:	38.788
Number of residues:	33
Including
Standard Amino Acids:	33
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.116	550.125

% Hydrophobic	% Polar
54.60	45.40
According to VolSite

Ligand :

HET Code:	NK0
Formula:	C25H23N5O2
Molecular weight:	425.482 g/mol
DrugBank ID:	-
Buried Surface Area:	71.71 %
Polar Surface area:	88.38 Å2

Number of
H-Bond Acceptors:	5
H-Bond Donors:	2
Rings:	5
Aromatic rings:	4
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	6

Mass center Coordinates

X	Y	Z
1.96769	-4.14722	20.0304

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
C3	CB	VAL- 30	3.94	0	Hydrophobic	false
C12	CB	ALA- 51	3.88	0	Hydrophobic	false
C21	CB	ALA- 51	3.98	0	Hydrophobic	false
C21	CB	LYS- 53	3.57	0	Hydrophobic	false
C19	CD	LYS- 53	3.52	0	Hydrophobic	false
N5	OE2	GLU- 71	3.02	126.24	H-Bond (Ligand Donor)	false
C24	CG	GLU- 71	3.75	0	Hydrophobic	false
C24	CD1	LEU- 74	4.09	0	Hydrophobic	false
C18	CD1	LEU- 75	3.74	0	Hydrophobic	false
C24	CG	LEU- 75	4.2	0	Hydrophobic	false
C12	CD1	ILE- 84	3.86	0	Hydrophobic	false
C15	CG1	ILE- 84	4.26	0	Hydrophobic	false
C16	CG2	ILE- 84	3.92	0	Hydrophobic	false
C19	CB	LEU- 104	4.16	0	Hydrophobic	false
C21	CG2	THR- 106	3.7	0	Hydrophobic	false
C20	CG2	THR- 106	3.61	0	Hydrophobic	false
C4	CD1	LEU- 108	3.6	0	Hydrophobic	false
O1	N	MET- 109	2.59	142.89	H-Bond (Protein Donor)	false
C12	CG	MET- 109	4.48	0	Hydrophobic	false
C2	CB	ALA- 111	4.43	0	Hydrophobic	false
C12	CD2	LEU- 167	3.74	0	Hydrophobic	false
C16	CD2	LEU- 167	3.79	0	Hydrophobic	false
O2	N	ASP- 168	2.73	177.1	H-Bond (Protein Donor)	false
C25	CE2	PHE- 169	3.64	0	Hydrophobic	false
C24	CD1	LEU- 171	3.84	0	Hydrophobic	false