scPDB - 4awi entry

Protein Data Bank Entry:

PDB ID : 4awi

Resolution :1.910 Å

Experimental Method : X-ray

Deposition Date : 2012-06-03

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:	32.112
Number of residues:	32
Including
Standard Amino Acids:	32
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.223	1417.500

% Hydrophobic	% Polar
47.38	52.62
According to VolSite

Ligand :

HET Code:	AQ2
Formula:	C21H25N3O4S2
Molecular weight:	447.571 g/mol
DrugBank ID:	-
Buried Surface Area:	54.74 %
Polar Surface area:	125.74 Å2

Number of
H-Bond Acceptors:	5
H-Bond Donors:	2
Rings:	4
Aromatic rings:	3
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	5

Mass center Coordinates

X	Y	Z
22.2796	11.9619	31.563

Binding mode :

What is Poseview ?

2D View
3D View

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
C06	CD1	ILE- 32	3.97	0	Hydrophobic	false
C11	CG1	VAL- 40	4.06	0	Hydrophobic	false
C14	CG2	VAL- 40	3.37	0	Hydrophobic	false
C08	CB	ALA- 53	3.83	0	Hydrophobic	false
O02	NZ	LYS- 55	3.14	126.06	H-Bond (Protein Donor)	false
C08	SD	MET- 108	4.07	0	Hydrophobic	false
C16	SD	MET- 108	4.44	0	Hydrophobic	false
N01	N	MET- 111	3.19	173.09	H-Bond (Protein Donor)	false
N02	O	MET- 111	3	161.86	H-Bond (Ligand Donor)	false
C01	CB	ASN- 114	4.19	0	Hydrophobic	false
C19	CB	SER- 155	4.14	0	Hydrophobic	false
O03	OG	SER- 155	2.86	158.52	H-Bond (Protein Donor)	false
C02	CG1	VAL- 158	4.39	0	Hydrophobic	false
C06	CG1	VAL- 158	4.3	0	Hydrophobic	false
C08	CD2	LEU- 168	3.8	0	Hydrophobic	false
C16	CD1	LEU- 168	3.76	0	Hydrophobic	false