scPDB - 2o0u entry

Protein Data Bank Entry:

PDB ID : 2o0u

Resolution :2.100 Å

Experimental Method : X-ray

Deposition Date : 2006-11-28

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:	27.836
Number of residues:	30
Including
Standard Amino Acids:	30
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.360	523.125

% Hydrophobic	% Polar
58.06	41.94
According to VolSite

Ligand :

HET Code:	C0M
Formula:	C27H29N4O2S
Molecular weight:	473.610 g/mol
DrugBank ID:	-
Buried Surface Area:	57.16 %
Polar Surface area:	105.88 Å2

Number of
H-Bond Acceptors:	3
H-Bond Donors:	2
Rings:	5
Aromatic rings:	3
Anionic atoms:	0
Cationic atoms:	1
Rule of Five Violation:	0
Rotatable Bonds:	5

Mass center Coordinates

X	Y	Z
23.1671	8.92094	31.8479

Binding mode :

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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- 70	3.86	0	Hydrophobic	false
C27	CG2	ILE- 70	4	0	Hydrophobic	false
S9	CG2	ILE- 70	4.29	0	Hydrophobic	false
S9	CG1	VAL- 78	4.34	0	Hydrophobic	false
C20	CG1	VAL- 78	4.03	0	Hydrophobic	false
C20	CB	ALA- 91	3.92	0	Hydrophobic	false
C16	CD	LYS- 93	3.77	0	Hydrophobic	false
C19	CB	LYS- 93	3.79	0	Hydrophobic	false
C23	CE	MET- 115	3.76	0	Hydrophobic	false
C24	SD	MET- 115	3.97	0	Hydrophobic	false
C23	CG2	ILE- 124	4.28	0	Hydrophobic	false
C24	CD2	LEU- 126	3.78	0	Hydrophobic	false
C18	CB	LEU- 144	3.69	0	Hydrophobic	false
C24	CD1	LEU- 144	3.75	0	Hydrophobic	false
C19	CG	MET- 146	3.51	0	Hydrophobic	false
C15	SD	MET- 146	3.61	0	Hydrophobic	false
N11	N	MET- 149	2.95	165.43	H-Bond (Protein Donor)	false
C1	CG1	VAL- 196	4.23	0	Hydrophobic	false
S9	CG1	VAL- 196	4.41	0	Hydrophobic	false
S9	CD1	LEU- 206	3.99	0	Hydrophobic	false
C21	CD2	LEU- 206	4.12	0	Hydrophobic	false
C22	CB	LEU- 206	4.19	0	Hydrophobic	false