scPDB - 1ove entry

Protein Data Bank Entry:

PDB ID : 1ove

Resolution :2.100 Å

Experimental Method : X-ray

Deposition Date : 2003-03-26

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:	28.520
Number of residues:	35
Including
Standard Amino Acids:	35
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.269	502.875

% Hydrophobic	% Polar
62.42	37.58
According to VolSite

Ligand :

HET Code:	358
Formula:	C26H23Cl2F2N2O
Molecular weight:	488.376 g/mol
DrugBank ID:	DB01948
Buried Surface Area:	66.87 %
Polar Surface area:	36.92 Å2

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

Mass center Coordinates

X	Y	Z
21.7188	12.4286	31.2526

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
C4	CB	VAL- 30	4.25	0	Hydrophobic	false
CL2	CG1	VAL- 30	3.9	0	Hydrophobic	false
C23	CB	ALA- 34	4.41	0	Hydrophobic	false
C22	CE1	TYR- 35	3.64	0	Hydrophobic	false
C26	CZ	TYR- 35	3.43	0	Hydrophobic	false
C12	CE1	TYR- 35	3.46	0	Hydrophobic	false
CL2	CG1	VAL- 38	4.01	0	Hydrophobic	false
C14	CG2	VAL- 38	4.49	0	Hydrophobic	false
F2	CG1	VAL- 38	3.57	0	Hydrophobic	false
CL2	CB	ALA- 51	3.93	0	Hydrophobic	false
C9	CB	ALA- 51	3.62	0	Hydrophobic	false
F2	CB	ALA- 51	3.42	0	Hydrophobic	false
C20	CB	LYS- 53	3.64	0	Hydrophobic	false
C18	CD2	LEU- 75	4.15	0	Hydrophobic	false
F1	CD1	LEU- 75	3.38	0	Hydrophobic	false
C8	CD1	ILE- 84	3.96	0	Hydrophobic	false
C17	CG1	ILE- 84	4.37	0	Hydrophobic	false
F1	CD2	LEU- 86	4.15	0	Hydrophobic	false
F1	CD1	LEU- 104	3.9	0	Hydrophobic	false
C19	CB	LEU- 104	4.18	0	Hydrophobic	false
C9	CG2	THR- 106	3.5	0	Hydrophobic	false
C20	CG2	THR- 106	3.64	0	Hydrophobic	false
C20	CG2	THR- 106	3.64	0	Hydrophobic	false
CL2	CD1	LEU- 108	3.48	0	Hydrophobic	false
O1	N	MET- 109	2.72	157.37	H-Bond (Protein Donor)	false
C8	CG	MET- 109	4.47	0	Hydrophobic	false
O1	N	GLY- 110	3.06	166.53	H-Bond (Protein Donor)	false
CL1	CB	ASP- 112	4.21	0	Hydrophobic	false
CL1	CB	ALA- 157	3.65	0	Hydrophobic	false
C8	CB	ALA- 157	4.43	0	Hydrophobic	false
CL1	CD2	LEU- 167	4.36	0	Hydrophobic	false
C8	CD2	LEU- 167	4.19	0	Hydrophobic	false
C12	CD2	LEU- 167	4.43	0	Hydrophobic	false
C10	CD2	LEU- 167	4.1	0	Hydrophobic	false
N2	OD2	ASP- 168	3.5	0	Ionic (Ligand Cationic)	false