scPDB - 1ywr entry

Protein Data Bank Entry:

PDB ID : 1ywr

Resolution :1.950 Å

Experimental Method : X-ray

Deposition Date : 2005-02-18

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:	36.253
Number of residues:	35
Including
Standard Amino Acids:	35
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.082	560.250

% Hydrophobic	% Polar
55.42	44.58
According to VolSite

Ligand :

HET Code:	LI9
Formula:	C27H30FN6O
Molecular weight:	473.565 g/mol
DrugBank ID:	-
Buried Surface Area:	58.38 %
Polar Surface area:	77.97 Å2

Number of
H-Bond Acceptors:	5
H-Bond Donors:	2
Rings:	5
Aromatic rings:	3
Anionic atoms:	0
Cationic atoms:	1
Rule of Five Violation:	0
Rotatable Bonds:	6

Mass center Coordinates

X	Y	Z
2.72423	-0.9562	21.3385

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
C31	CG2	VAL- 30	3.3	0	Hydrophobic	false
C33	CG1	VAL- 30	3.28	0	Hydrophobic	false
C20	CE1	TYR- 35	3.51	0	Hydrophobic	false
C1	CG2	VAL- 38	4.31	0	Hydrophobic	false
C26	CB	ALA- 51	3.9	0	Hydrophobic	false
C1	CB	ALA- 51	4.03	0	Hydrophobic	false
O15	NZ	LYS- 53	2.56	164.2	H-Bond (Protein Donor)	false
C4	CB	LYS- 53	3.69	0	Hydrophobic	false
C2	CD1	LEU- 75	4	0	Hydrophobic	false
F9	CD1	LEU- 75	4.36	0	Hydrophobic	false
C2	CG2	ILE- 84	4.35	0	Hydrophobic	false
F9	CD2	LEU- 86	4.26	0	Hydrophobic	false
C5	CB	LEU- 104	3.95	0	Hydrophobic	false
F9	CB	THR- 106	3.72	0	Hydrophobic	false
C26	CG2	THR- 106	3.75	0	Hydrophobic	false
C4	CG2	THR- 106	3.54	0	Hydrophobic	false
C5	CG2	THR- 106	3.59	0	Hydrophobic	false
C31	CD1	LEU- 108	4	0	Hydrophobic	false
N25	O	MET- 109	3.1	133.38	H-Bond (Ligand Donor)	false
N28	N	MET- 109	3.02	161.3	H-Bond (Protein Donor)	false
C32	CB	ASP- 112	3.87	0	Hydrophobic	false
C12	CD2	LEU- 167	4.15	0	Hydrophobic	false
C21	CD2	LEU- 167	4.24	0	Hydrophobic	false
N22	OD2	ASP- 168	3.15	121.45	H-Bond (Ligand Donor)	false
N22	OD2	ASP- 168	3.15	0	Ionic (Ligand Cationic)	false