scPDB - 1yw2 entry

Protein Data Bank Entry:

PDB ID : 1yw2

Resolution :2.010 Å

Experimental Method : X-ray

Deposition Date : 2005-02-16

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:	44.050
Number of residues:	37
Including
Standard Amino Acids:	37
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.325	702.000

% Hydrophobic	% Polar
50.96	49.04
According to VolSite

Ligand :

HET Code:	PGJ
Formula:	C22H18FN3O5
Molecular weight:	423.394 g/mol
DrugBank ID:	DB08395
Buried Surface Area:	65.37 %
Polar Surface area:	94.01 Å2

Number of
H-Bond Acceptors:	8
H-Bond Donors:	1
Rings:	4
Aromatic rings:	3
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	7

Mass center Coordinates

X	Y	Z
19.0159	40.3995	17.2973

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
C25	CB	VAL- 1030	4.19	0	Hydrophobic	false
C6	CG2	VAL- 1038	4.15	0	Hydrophobic	false
C40	CG1	VAL- 1038	4.2	0	Hydrophobic	false
C18	CB	ALA- 1051	3.88	0	Hydrophobic	false
C40	CB	ALA- 1051	3.7	0	Hydrophobic	false
O47	NZ	LYS- 1053	2.94	169.96	H-Bond (Protein Donor)	false
C36	CD	LYS- 1053	3.91	0	Hydrophobic	false
C39	CB	LYS- 1053	3.57	0	Hydrophobic	false
C37	CD1	LEU- 1075	4.46	0	Hydrophobic	false
C18	CD1	ILE- 1084	4.31	0	Hydrophobic	false
C37	CG2	ILE- 1084	4.15	0	Hydrophobic	false
F45	CD2	LEU- 1086	3.8	0	Hydrophobic	false
C38	CB	LEU- 1104	3.95	0	Hydrophobic	false
F45	CG	LEU- 1104	4.48	0	Hydrophobic	false
C18	CG2	THR- 1106	3.84	0	Hydrophobic	false
F45	CB	THR- 1106	3.84	0	Hydrophobic	false
C38	CG2	THR- 1106	3.55	0	Hydrophobic	false
N20	N	MET- 1109	2.86	155.97	H-Bond (Protein Donor)	false
O23	N	GLY- 1110	2.91	141.92	H-Bond (Protein Donor)	false