scPDB - 2h96 entry

Protein Data Bank Entry:

PDB ID : 2h96

Resolution :3.000 Å

Experimental Method : X-ray

Deposition Date : 2006-06-09

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:	55.736
Number of residues:	28
Including
Standard Amino Acids:	28
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.527	573.750

% Hydrophobic	% Polar
61.18	38.82
According to VolSite

Ligand :

HET Code:	893
Formula:	C18H19N3O4
Molecular weight:	341.361 g/mol
DrugBank ID:	DB07276
Buried Surface Area:	59.33 %
Polar Surface area:	93.47 Å2

Number of
H-Bond Acceptors:	6
H-Bond Donors:	1
Rings:	2
Aromatic rings:	2
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	7

Mass center Coordinates

X	Y	Z
18.8526	107.268	52.0307

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
C23	CG2	ILE- 32	4.27	0	Hydrophobic	false
C28	CB	ILE- 32	4.4	0	Hydrophobic	false
C37	CD1	ILE- 32	4.31	0	Hydrophobic	false
C2	CD1	ILE- 32	4.49	0	Hydrophobic	false
C6	CG2	ILE- 32	3.66	0	Hydrophobic	false
C18	CG1	VAL- 40	3.85	0	Hydrophobic	false
C37	CG1	VAL- 40	4.15	0	Hydrophobic	false
C23	CB	ALA- 42	3.66	0	Hydrophobic	false
C19	CB	ALA- 53	3.96	0	Hydrophobic	false
C20	CG1	ILE- 86	4.2	0	Hydrophobic	false
C19	CE	MET- 108	3.3	0	Hydrophobic	false
C20	CB	LEU- 110	4.42	0	Hydrophobic	false
C23	CD1	LEU- 110	3.49	0	Hydrophobic	false
C4	CD1	LEU- 110	3.64	0	Hydrophobic	false
O1	N	MET- 111	2.68	133.38	H-Bond (Protein Donor)	false
C18	CD2	LEU- 168	3.57	0	Hydrophobic	false
C19	CD1	LEU- 168	3.72	0	Hydrophobic	false