scPDB - 3mvl entry

Protein Data Bank Entry:

PDB ID : 3mvl

Resolution :2.800 Å

Experimental Method : X-ray

Deposition Date : 2010-05-04

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:	18.392
Number of residues:	37
Including
Standard Amino Acids:	37
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.205	637.875

% Hydrophobic	% Polar
55.56	44.44
According to VolSite

Ligand :

HET Code:	38P
Formula:	C22H26N6O2
Molecular weight:	406.481 g/mol
DrugBank ID:	DB12696
Buried Surface Area:	69.62 %
Polar Surface area:	100.41 Å2

Number of
H-Bond Acceptors:	5
H-Bond Donors:	3
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
-2.0856	-1.77187	34.6031

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
C30	CG1	VAL- 38	4.19	0	Hydrophobic	false
C16	CB	ALA- 51	3.51	0	Hydrophobic	false
C30	CB	ALA- 51	4.43	0	Hydrophobic	false
C21	CD	LYS- 53	4.47	0	Hydrophobic	false
C30	CB	LYS- 53	3.4	0	Hydrophobic	false
N26	OE2	GLU- 71	2.81	164.97	H-Bond (Ligand Donor)	false
C29	CG	GLU- 71	3.45	0	Hydrophobic	false
C29	CD1	LEU- 74	4.23	0	Hydrophobic	false
C29	CD2	LEU- 75	3.99	0	Hydrophobic	false
C21	CD2	LEU- 75	4.32	0	Hydrophobic	false
C16	CD1	ILE- 84	4.33	0	Hydrophobic	false
C23	CG2	ILE- 84	3.87	0	Hydrophobic	false
C20	CB	LEU- 104	4.3	0	Hydrophobic	false
C18	CG2	THR- 106	3.75	0	Hydrophobic	false
C18	CG2	THR- 106	3.75	0	Hydrophobic	false
C15	CD2	LEU- 108	4.02	0	Hydrophobic	false
O11	N	MET- 109	2.75	159.98	H-Bond (Protein Donor)	false
C16	CD2	LEU- 167	4.07	0	Hydrophobic	false
C23	CD2	LEU- 167	3.61	0	Hydrophobic	false
O25	N	ASP- 168	2.59	143.85	H-Bond (Protein Donor)	false
C29	CE1	PHE- 169	4.43	0	Hydrophobic	false
C28	CD1	LEU- 171	3.39	0	Hydrophobic	false
C29	CG	LEU- 171	4.16	0	Hydrophobic	false