scPDB - 2exc entry

Protein Data Bank Entry:

PDB ID : 2exc

Resolution :2.750 Å

Experimental Method : X-ray

Deposition Date : 2005-11-08

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
X	100 %

Ligand binding site composition:

B-Factor:	39.736
Number of residues:	31
Including
Standard Amino Acids:	31
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.228	607.500

% Hydrophobic	% Polar
51.67	48.33
According to VolSite

Ligand :

HET Code:	JNK
Formula:	C24H25FN4O2
Molecular weight:	420.479 g/mol
DrugBank ID:	DB08025
Buried Surface Area:	56.8 %
Polar Surface area:	76.14 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:	6

Mass center Coordinates

X	Y	Z
21.0064	8.21084	32.2699

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
C5	CD1	ILE- 70	4.05	0	Hydrophobic	false
C30	CG2	ILE- 70	3.87	0	Hydrophobic	false
C1	CG1	VAL- 78	4.08	0	Hydrophobic	false
C3	CB	ALA- 91	4.34	0	Hydrophobic	false
C6	CB	ALA- 91	3.64	0	Hydrophobic	false
C18	CB	ALA- 91	4.36	0	Hydrophobic	false
C15	CD	LYS- 93	3.9	0	Hydrophobic	false
C18	CB	LYS- 93	3.55	0	Hydrophobic	false
C21	CE	MET- 115	4.17	0	Hydrophobic	false
C21	CD1	ILE- 124	3.36	0	Hydrophobic	false
F31	CD1	LEU- 126	3.36	0	Hydrophobic	false
F31	CB	LEU- 144	3.35	0	Hydrophobic	false
C6	SD	MET- 146	3.9	0	Hydrophobic	false
C21	SD	MET- 146	4.36	0	Hydrophobic	false
F31	CB	MET- 146	3.68	0	Hydrophobic	false
C22	CG	MET- 146	3.57	0	Hydrophobic	false
N13	O	MET- 149	2.81	156.87	H-Bond (Ligand Donor)	false
N14	N	MET- 149	2.87	164.88	H-Bond (Protein Donor)	false
C1	CG1	VAL- 196	4.27	0	Hydrophobic	false
C2	CG1	VAL- 196	3.71	0	Hydrophobic	false
C6	CD2	LEU- 206	4.32	0	Hydrophobic	false
C1	CD1	LEU- 206	3.55	0	Hydrophobic	false