scPDB - 2rg6 entry

Protein Data Bank Entry:

PDB ID : 2rg6

Resolution :1.720 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:	21.644
Number of residues:	35
Including
Standard Amino Acids:	34
Non Standard Amino Acids:	0
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.252	482.625

% Hydrophobic	% Polar
54.55	45.45
According to VolSite

Ligand :

HET Code:	287
Formula:	C25H26N6O3
Molecular weight:	458.512 g/mol
DrugBank ID:	-
Buried Surface Area:	61.96 %
Polar Surface area:	109.65 Å2

Number of
H-Bond Acceptors:	6
H-Bond Donors:	3
Rings:	4
Aromatic rings:	4
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	7

Mass center Coordinates

X	Y	Z
-2.33021	-1.54568	20.0845

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
C3	CB	VAL- 30	4.06	0	Hydrophobic	false
C6	CG2	VAL- 30	4.43	0	Hydrophobic	false
C21	CB	ALA- 51	3.97	0	Hydrophobic	false
C22	CB	ALA- 51	3.69	0	Hydrophobic	false
C21	CB	LYS- 53	3.77	0	Hydrophobic	false
C24	CG	GLU- 71	4.28	0	Hydrophobic	false
N31	OE2	GLU- 71	2.71	139.6	H-Bond (Ligand Donor)	false
C24	CD2	LEU- 75	3.89	0	Hydrophobic	false
C4	CD1	LEU- 75	3.74	0	Hydrophobic	false
C22	CD1	ILE- 84	4.45	0	Hydrophobic	false
C8	CG2	ILE- 84	4.33	0	Hydrophobic	false
C4	CD1	LEU- 104	4.3	0	Hydrophobic	false
C7	CB	LEU- 104	3.96	0	Hydrophobic	false
N29	OG1	THR- 106	3.3	133.31	H-Bond (Ligand Donor)	false
C13	CG2	THR- 106	3.51	0	Hydrophobic	false
C5	CG	LEU- 108	3.92	0	Hydrophobic	false
C2	CD2	LEU- 108	3.88	0	Hydrophobic	false
C12	CD1	LEU- 108	4.04	0	Hydrophobic	false
C22	CG	MET- 109	4.42	0	Hydrophobic	false
O33	N	MET- 109	2.71	171.14	H-Bond (Protein Donor)	false
C8	CD2	LEU- 167	4.34	0	Hydrophobic	false
C22	CD1	LEU- 167	4.25	0	Hydrophobic	false
O32	N	ASP- 168	2.76	168.81	H-Bond (Protein Donor)	false
C24	CE1	PHE- 169	4.04	0	Hydrophobic	false
C24	CD1	LEU- 171	4.14	0	Hydrophobic	false
N27	O	HOH- 525	3.01	165.41	H-Bond (Protein Donor)	false