scPDB - 3nnw entry

Protein Data Bank Entry:

PDB ID : 3nnw

Resolution :1.890 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:	21.628
Number of residues:	34
Including
Standard Amino Acids:	34
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.273	516.375

% Hydrophobic	% Polar
52.29	47.71
According to VolSite

Ligand :

HET Code:	EDD
Formula:	C22H23Cl2N5O2
Molecular weight:	460.356 g/mol
DrugBank ID:	-
Buried Surface Area:	68.07 %
Polar Surface area:	99.82 Å2

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

Mass center Coordinates

X	Y	Z
15.7527	15.4015	26.7906

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
C52	CG1	VAL- 38	4.38	0	Hydrophobic	false
CL63	CB	ALA- 51	3.68	0	Hydrophobic	false
C52	CB	ALA- 51	3.95	0	Hydrophobic	false
CL63	CB	LYS- 53	3.53	0	Hydrophobic	false
CL61	CD	LYS- 53	3.76	0	Hydrophobic	false
C4	CG	ARG- 67	4.39	0	Hydrophobic	false
C13	CG	ARG- 67	4.19	0	Hydrophobic	false
C13	CD	ARG- 70	3.75	0	Hydrophobic	false
O19	NH1	ARG- 70	3.05	144.93	H-Bond (Protein Donor)	false
N40	OE2	GLU- 71	2.97	155.41	H-Bond (Ligand Donor)	false
C5	CB	GLU- 71	3.67	0	Hydrophobic	false
C1	CG	GLU- 71	3.78	0	Hydrophobic	false
C6	CD1	LEU- 74	3.91	0	Hydrophobic	false
C13	CD1	LEU- 74	4.32	0	Hydrophobic	false
C36	CB	LEU- 74	4.39	0	Hydrophobic	false
CL61	CD1	LEU- 75	3.68	0	Hydrophobic	false
C36	CG	MET- 78	3.74	0	Hydrophobic	false
C50	CD1	ILE- 84	3.87	0	Hydrophobic	false
CL61	CB	LEU- 104	3.55	0	Hydrophobic	false
CL61	CG2	THR- 106	3.76	0	Hydrophobic	false
C54	CG2	THR- 106	3.89	0	Hydrophobic	false
C34	CG2	ILE- 146	4.4	0	Hydrophobic	false
C38	CG2	ILE- 166	4.05	0	Hydrophobic	false
O48	N	ASP- 168	2.96	171.99	H-Bond (Protein Donor)	false
C2	CB	ASP- 168	4.01	0	Hydrophobic	false