scPDB - 2o2u entry

Protein Data Bank Entry:

PDB ID : 2o2u

Resolution :2.450 Å

Experimental Method : X-ray

Deposition Date : 2006-11-30

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 10
ID:	MK10_HUMAN
AC:	P53779
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:	29.941
Number of residues:	27
Including
Standard Amino Acids:	27
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.032	972.000

% Hydrophobic	% Polar
49.31	50.69
According to VolSite

Ligand :

HET Code:	738
Formula:	C16H13FN2OS
Molecular weight:	300.351 g/mol
DrugBank ID:	DB07217
Buried Surface Area:	69.95 %
Polar Surface area:	81.13 Å2

Number of
H-Bond Acceptors:	2
H-Bond Donors:	1
Rings:	3
Aromatic rings:	2
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	2

Mass center Coordinates

X	Y	Z
20.771	9.71386	32.7331

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
C9	CB	ILE- 70	4.47	0	Hydrophobic	false
C4	CD1	ILE- 70	4.25	0	Hydrophobic	false
F19	CG1	VAL- 78	3.88	0	Hydrophobic	false
S7	CG1	VAL- 78	4.16	0	Hydrophobic	false
F19	CB	ALA- 91	3.3	0	Hydrophobic	false
C16	CB	LYS- 93	3.89	0	Hydrophobic	false
C17	CD	LYS- 93	3.92	0	Hydrophobic	false
C20	SD	MET- 115	4.35	0	Hydrophobic	false
C20	CD1	LEU- 144	4.48	0	Hydrophobic	false
C21	CB	LEU- 144	3.83	0	Hydrophobic	false
F19	CG	MET- 146	3.27	0	Hydrophobic	false
C14	SD	MET- 146	3.51	0	Hydrophobic	false
N11	N	MET- 149	3.02	159.95	H-Bond (Protein Donor)	false
C12	CB	ASN- 152	3.95	0	Hydrophobic	false
C12	CG1	VAL- 196	4.45	0	Hydrophobic	false
C4	CG1	VAL- 196	3.86	0	Hydrophobic	false
S7	CD1	LEU- 206	4.24	0	Hydrophobic	false
C17	CD2	LEU- 206	3.9	0	Hydrophobic	false