scPDB - 1yqj entry

Protein Data Bank Entry:

PDB ID : 1yqj

Resolution :2.000 Å

Experimental Method : X-ray

Deposition Date : 2005-02-01

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:	21.553
Number of residues:	37
Including
Standard Amino Acids:	37
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.050	499.500

% Hydrophobic	% Polar
60.14	39.86
According to VolSite

Ligand :

HET Code:	6NP
Formula:	C30H28N5
Molecular weight:	458.577 g/mol
DrugBank ID:	DB01988
Buried Surface Area:	68.37 %
Polar Surface area:	58.52 Å2

Number of
H-Bond Acceptors:	4
H-Bond Donors:	1
Rings:	6
Aromatic rings:	5
Anionic atoms:	0
Cationic atoms:	1
Rule of Five Violation:	0
Rotatable Bonds:	5

Mass center Coordinates

X	Y	Z
22.5867	12.6256	31.6665

Binding mode :

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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
C28	CD1	TYR- 35	3.38	0	Hydrophobic	false
C4	CB	TYR- 35	3.75	0	Hydrophobic	false
C21	CG1	VAL- 38	4.13	0	Hydrophobic	false
C22	CG2	VAL- 38	3.78	0	Hydrophobic	false
C9	CB	ALA- 51	4.49	0	Hydrophobic	false
C21	CB	ALA- 51	3.79	0	Hydrophobic	false
N2	NZ	LYS- 53	3.22	120.22	H-Bond (Protein Donor)	false
DuAr	NZ	LYS- 53	3.68	26.68	Pi/Cation	false
C20	CB	LYS- 53	3.81	0	Hydrophobic	false
C21	CB	LYS- 53	3.47	0	Hydrophobic	false
C24	CD1	LEU- 75	3.69	0	Hydrophobic	false
C23	CD1	ILE- 84	3.61	0	Hydrophobic	false
C25	CD1	LEU- 86	3.86	0	Hydrophobic	false
C25	CB	LEU- 104	3.32	0	Hydrophobic	false
C19	CG2	THR- 106	3.96	0	Hydrophobic	false
C25	CB	THR- 106	3.78	0	Hydrophobic	false
C20	CG2	THR- 106	3.7	0	Hydrophobic	false
N3	N	MET- 109	2.82	168.22	H-Bond (Protein Donor)	false
C9	CG	MET- 109	4.34	0	Hydrophobic	false
C12	CB	MET- 109	3.75	0	Hydrophobic	false
C11	CB	ASP- 112	3.8	0	Hydrophobic	false
N5	O	SER- 154	2.77	169.38	H-Bond (Ligand Donor)	false
C12	CB	ALA- 157	3.92	0	Hydrophobic	false
C11	CD1	LEU- 167	4.21	0	Hydrophobic	false