scPDB - 3elj entry

Protein Data Bank Entry:

PDB ID : 3elj

Resolution :1.800 Å

Experimental Method : X-ray

Deposition Date : 2008-09-22

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 8
ID:	MK08_HUMAN
AC:	P45983
Organism:	Homo sapiens
Reign:	Eukaryota
TaxID:	9606
EC Number:	2.7.11.24

Chains:

Chain Name:	Percentage of Residues within binding site
A	100 %

Ligand binding site composition:

B-Factor:	18.705
Number of residues:	35
Including
Standard Amino Acids:	33
Non Standard Amino Acids:	0
Water Molecules:	2
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.165	516.375

% Hydrophobic	% Polar
51.63	48.37
According to VolSite

Ligand :

HET Code:	GS7
Formula:	C22H21FN6O4S
Molecular weight:	484.503 g/mol
DrugBank ID:	DB07845
Buried Surface Area:	58.12 %
Polar Surface area:	160.46 Å2

Number of
H-Bond Acceptors:	8
H-Bond Donors:	4
Rings:	4
Aromatic rings:	4
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	8

Mass center Coordinates

X	Y	Z
22.777	7.45638	31.3428

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
C1	CG2	ILE- 32	4.1	0	Hydrophobic	false
C3	CB	ILE- 32	4.09	0	Hydrophobic	false
C9	CD1	ILE- 32	3.96	0	Hydrophobic	false
C13	CG1	ILE- 32	3.92	0	Hydrophobic	false
C13	CB	VAL- 40	4.31	0	Hydrophobic	false
C17	CG2	VAL- 40	3.5	0	Hydrophobic	false
C17	CG2	VAL- 40	3.5	0	Hydrophobic	false
C19	CB	ALA- 53	3.92	0	Hydrophobic	false
N5	O	GLU- 109	2.86	151.64	H-Bond (Ligand Donor)	false
N6	N	MET- 111	2.97	158.97	H-Bond (Protein Donor)	false
N1	O	MET- 111	2.96	171.73	H-Bond (Ligand Donor)	false
O2	N	ASN- 114	3.16	163.4	H-Bond (Protein Donor)	false
C7	CB	ASN- 114	4.31	0	Hydrophobic	false
C6	CB	GLN- 117	4.33	0	Hydrophobic	false
C19	CG1	VAL- 158	4.33	0	Hydrophobic	false
C8	CG1	VAL- 158	4.24	0	Hydrophobic	false
C19	CD1	LEU- 168	4.02	0	Hydrophobic	false
C12	CD1	LEU- 168	4.44	0	Hydrophobic	false