scPDB - 4g1w entry

Protein Data Bank Entry:

PDB ID : 4g1w

Resolution :2.450 Å

Experimental Method : X-ray

Deposition Date : 2012-07-11

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:	61.320
Number of residues:	29
Including
Standard Amino Acids:	29
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.011	975.375

% Hydrophobic	% Polar
44.29	55.71
According to VolSite

Ligand :

HET Code:	G1W
Formula:	C26H22FNO6S
Molecular weight:	495.519 g/mol
DrugBank ID:	-
Buried Surface Area:	54.18 %
Polar Surface area:	109.36 Å2

Number of
H-Bond Acceptors:	7
H-Bond Donors:	1
Rings:	4
Aromatic rings:	3
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	8

Mass center Coordinates

X	Y	Z
-1.41486	0.573257	-10.8068

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
C4	CD1	ILE- 32	4.34	0	Hydrophobic	false
C15	CD1	ILE- 32	4.13	0	Hydrophobic	false
C21	CG2	ILE- 32	4.13	0	Hydrophobic	false
C15	CG1	VAL- 40	3.71	0	Hydrophobic	false
C14	CG2	VAL- 40	3.63	0	Hydrophobic	false
C3	CG1	VAL- 40	3.95	0	Hydrophobic	false
C1	CB	ALA- 53	3.39	0	Hydrophobic	false
C1	CB	ALA- 53	3.39	0	Hydrophobic	false
C1	CG1	ILE- 86	4.06	0	Hydrophobic	false
C6	CD1	ILE- 86	4.22	0	Hydrophobic	false
C2	CE	MET- 108	4.47	0	Hydrophobic	false
F25	SD	MET- 108	3.77	0	Hydrophobic	false
C6	CD1	LEU- 110	4.22	0	Hydrophobic	false
C19	CD1	LEU- 110	3.73	0	Hydrophobic	false
O8	N	MET- 111	2.87	149.48	H-Bond (Protein Donor)	false
C5	CG1	VAL- 158	4.36	0	Hydrophobic	false
C17	CG1	VAL- 158	3.64	0	Hydrophobic	false
C11	CD1	LEU- 168	3.29	0	Hydrophobic	false
C2	CD2	LEU- 168	3.67	0	Hydrophobic	false
C1	CD2	LEU- 168	3.76	0	Hydrophobic	false