scPDB - 3new entry

Protein Data Bank Entry:

PDB ID : 3new

Resolution :2.510 Å

Experimental Method : X-ray

Deposition Date : 2010-06-09

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:	41.651
Number of residues:	27
Including
Standard Amino Acids:	27
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.641	408.375

% Hydrophobic	% Polar
78.51	21.49
According to VolSite

Ligand :

HET Code:	3NE
Formula:	C14H7F6N3O
Molecular weight:	347.215 g/mol
DrugBank ID:	-
Buried Surface Area:	74.88 %
Polar Surface area:	57.78 Å2

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

Mass center Coordinates

X	Y	Z
23.7539	16.5241	10.5427

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	CG	PRO- 191	4.38	0	Hydrophobic	false
F19	CB	PRO- 191	3.33	0	Hydrophobic	false
F23	CB	GLU- 192	3.24	0	Hydrophobic	false
C6	CB	GLU- 192	4.18	0	Hydrophobic	false
C1	CB	GLU- 192	3.76	0	Hydrophobic	false
F24	CD1	LEU- 195	3.48	0	Hydrophobic	false
F21	CD1	LEU- 195	3.22	0	Hydrophobic	false
F22	CB	LEU- 195	3.96	0	Hydrophobic	false
DuAr	DuAr	TRP- 197	3.65	0	Aromatic Face/Face	false
F22	CB	TRP- 197	3.36	0	Hydrophobic	false
F20	CG	PRO- 242	4.06	0	Hydrophobic	false
F21	CG	PRO- 242	4.36	0	Hydrophobic	false
F20	CD2	LEU- 246	3.55	0	Hydrophobic	false
C2	CD1	LEU- 246	4.4	0	Hydrophobic	false
C4	CD1	ILE- 250	4.32	0	Hydrophobic	false
F21	CD1	ILE- 250	4.28	0	Hydrophobic	false
F24	CG2	ILE- 250	4.13	0	Hydrophobic	false
O18	N	SER- 252	2.97	178.63	H-Bond (Protein Donor)	false
F22	CB	ALA- 255	4.12	0	Hydrophobic	false
F24	CB	ALA- 255	4.18	0	Hydrophobic	false
F21	CD1	ILE- 259	3.43	0	Hydrophobic	false
C3	CD1	LEU- 291	4.5	0	Hydrophobic	false
F20	CG	LEU- 291	3.32	0	Hydrophobic	false
F19	CD1	LEU- 291	4	0	Hydrophobic	false
C1	CB	SER- 293	4.06	0	Hydrophobic	false