scPDB - 3nnu entry

Protein Data Bank Entry:

PDB ID : 3nnu

Resolution :2.400 Å

Experimental Method : X-ray

Deposition Date : 2010-06-24

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 14
ID:	MK14_HUMAN
AC:	Q16539
Organism:	Homo sapiens
Reign:	Eukaryota
TaxID:	9606
EC Number:	/

Chains:

Chain Name:	Percentage of Residues within binding site
A	100 %

Ligand binding site composition:

B-Factor:	28.034
Number of residues:	33
Including
Standard Amino Acids:	32
Non Standard Amino Acids:	0
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.814	982.125

% Hydrophobic	% Polar
43.30	56.70
According to VolSite

Ligand :

HET Code:	EDB
Formula:	C22H17Cl2N5O2S
Molecular weight:	486.374 g/mol
DrugBank ID:	-
Buried Surface Area:	69.39 %
Polar Surface area:	128.06 Å2

Number of
H-Bond Acceptors:	5
H-Bond Donors:	3
Rings:	4
Aromatic rings:	3
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	5

Mass center Coordinates

X	Y	Z
15.9361	15.6292	26.7345

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
C3	CG1	VAL- 38	4.26	0	Hydrophobic	false
CL66	CG1	VAL- 38	4.48	0	Hydrophobic	false
CL66	CB	ALA- 51	3.77	0	Hydrophobic	false
C3	CB	ALA- 51	4.02	0	Hydrophobic	false
CL66	CB	LYS- 53	3.71	0	Hydrophobic	false
CL64	CD	LYS- 53	3.77	0	Hydrophobic	false
C56	CG	ARG- 67	4.15	0	Hydrophobic	false
C56	CD	ARG- 70	3.89	0	Hydrophobic	false
O60	NH1	ARG- 70	3.2	147.82	H-Bond (Protein Donor)	false
N36	OE2	GLU- 71	2.69	157.16	H-Bond (Ligand Donor)	false
C23	CG	GLU- 71	3.88	0	Hydrophobic	false
C24	CB	GLU- 71	3.56	0	Hydrophobic	false
C24	CD1	LEU- 74	3.9	0	Hydrophobic	false
S46	CD1	LEU- 74	4.28	0	Hydrophobic	false
CL64	CD1	LEU- 75	3.56	0	Hydrophobic	false
C1	CD1	ILE- 84	3.94	0	Hydrophobic	false
CL64	CB	LEU- 104	3.62	0	Hydrophobic	false
CL64	CG2	THR- 106	3.82	0	Hydrophobic	false
C4	CG2	THR- 106	3.79	0	Hydrophobic	false
S46	CG2	ILE- 146	4.33	0	Hydrophobic	false
C2	CD2	LEU- 167	4.48	0	Hydrophobic	false
O40	N	ASP- 168	3.16	164	H-Bond (Protein Donor)	false
C28	CB	ASP- 168	3.99	0	Hydrophobic	false