scPDB - 1w83 entry

Protein Data Bank Entry:

PDB ID : 1w83

Resolution :2.500 Å

Experimental Method : X-ray

Deposition Date : 2004-09-16

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_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:	27.999
Number of residues:	37
Including
Standard Amino Acids:	37
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.340	442.125

% Hydrophobic	% Polar
70.23	29.77
According to VolSite

Ligand :

HET Code:	L11
Formula:	C23H26ClFN3O3
Molecular weight:	446.922 g/mol
DrugBank ID:	DB08068
Buried Surface Area:	70.5 %
Polar Surface area:	64.89 Å2

Number of
H-Bond Acceptors:	4
H-Bond Donors:	2
Rings:	4
Aromatic rings:	2
Anionic atoms:	0
Cationic atoms:	1
Rule of Five Violation:	0
Rotatable Bonds:	6

Mass center Coordinates

X	Y	Z
4.98903	12.8733	35.4873

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
C21	CG1	VAL- 30	3.91	0	Hydrophobic	false
C20	CG1	VAL- 38	3.57	0	Hydrophobic	false
CL15	CB	ALA- 51	3.65	0	Hydrophobic	false
C19	CB	ALA- 51	3.46	0	Hydrophobic	false
C16	CD	LYS- 53	4.49	0	Hydrophobic	false
CL15	CB	LYS- 53	3.72	0	Hydrophobic	false
N10	OE2	GLU- 71	3.12	157.24	H-Bond (Ligand Donor)	false
F1	CG	GLU- 71	3.3	0	Hydrophobic	false
F1	CD2	LEU- 74	3.85	0	Hydrophobic	false
C12	CD2	LEU- 75	3.59	0	Hydrophobic	false
C6	CD1	LEU- 75	3.68	0	Hydrophobic	false
C30	CG1	VAL- 83	4	0	Hydrophobic	false
C5	CG2	ILE- 84	4.17	0	Hydrophobic	false
C31	CG2	ILE- 84	4.17	0	Hydrophobic	false
C25	CD1	ILE- 84	4.1	0	Hydrophobic	false
C13	CB	LEU- 104	3.93	0	Hydrophobic	false
C19	CG2	THR- 106	4.16	0	Hydrophobic	false
C16	CG2	THR- 106	3.46	0	Hydrophobic	false
N23	N	MET- 109	3.1	146.06	H-Bond (Protein Donor)	false
C30	CD1	ILE- 141	3.87	0	Hydrophobic	false
C28	CG2	ILE- 141	3.98	0	Hydrophobic	false
C28	CG2	ILE- 146	4.15	0	Hydrophobic	false
C28	CB	HIS- 148	3.89	0	Hydrophobic	false
C30	CG2	ILE- 166	3.6	0	Hydrophobic	false
C17	CD2	LEU- 167	4.26	0	Hydrophobic	false
C19	CD2	LEU- 167	4.37	0	Hydrophobic	false
C25	CD2	LEU- 167	4.4	0	Hydrophobic	false
O9	N	ASP- 168	2.88	167.13	H-Bond (Protein Donor)	false
C5	CB	ASP- 168	3.5	0	Hydrophobic	false
C21	CE1	PHE- 169	3.49	0	Hydrophobic	false