scPDB - 2rg5 entry

Protein Data Bank Entry:

PDB ID : 2rg5

Resolution :2.400 Å

Experimental Method : X-ray

Deposition Date : 2007-10-02

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:	34.154
Number of residues:	33
Including
Standard Amino Acids:	32
Non Standard Amino Acids:	0
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.321	462.375

% Hydrophobic	% Polar
55.47	44.53
According to VolSite

Ligand :

HET Code:	279
Formula:	C19H22N6O3
Molecular weight:	382.416 g/mol
DrugBank ID:	DB06940
Buried Surface Area:	69.5 %
Polar Surface area:	109.65 Å2

Number of
H-Bond Acceptors:	6
H-Bond Donors:	3
Rings:	3
Aromatic rings:	3
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	6

Mass center Coordinates

X	Y	Z
-2.01354	-2.30268	17.8736

Binding mode :

What is Poseview ?

2D View
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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
C15	CB	ALA- 51	3.84	0	Hydrophobic	false
C16	CB	ALA- 51	3.68	0	Hydrophobic	false
C15	CB	LYS- 53	3.7	0	Hydrophobic	false
C2	CE	LYS- 53	3.38	0	Hydrophobic	false
C18	CG	GLU- 71	4.25	0	Hydrophobic	false
C1	CD1	LEU- 75	3.71	0	Hydrophobic	false
C5	CD2	LEU- 75	4.33	0	Hydrophobic	false
C18	CD2	LEU- 75	3.88	0	Hydrophobic	false
C16	CD1	ILE- 84	3.94	0	Hydrophobic	false
C3	CG2	ILE- 84	4.23	0	Hydrophobic	false
C1	CD1	LEU- 104	4.15	0	Hydrophobic	false
C2	CB	LEU- 104	4.07	0	Hydrophobic	false
C16	CB	THR- 106	4.45	0	Hydrophobic	false
C15	CB	THR- 106	3.64	0	Hydrophobic	false
C17	CB	MET- 109	3.39	0	Hydrophobic	false
O27	N	MET- 109	2.72	169.93	H-Bond (Protein Donor)	false
C17	CB	ALA- 157	3.94	0	Hydrophobic	false
C3	CD1	LEU- 167	4.45	0	Hydrophobic	false
C16	CD1	LEU- 167	3.68	0	Hydrophobic	false
O26	N	ASP- 168	2.93	163.94	H-Bond (Protein Donor)	false
C18	CZ	PHE- 169	3.92	0	Hydrophobic	false
C18	CD1	LEU- 171	3.96	0	Hydrophobic	false
N21	O	HOH- 503	2.65	179.95	H-Bond (Protein Donor)	false