scPDB - 3nww entry

Protein Data Bank Entry:

PDB ID : 3nww

Resolution :2.090 Å

Experimental Method : X-ray

Deposition Date : 2010-07-12

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:	32.080
Number of residues:	45
Including
Standard Amino Acids:	44
Non Standard Amino Acids:	0
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.211	499.500

% Hydrophobic	% Polar
52.03	47.97
According to VolSite

Ligand :

HET Code:	3NW
Formula:	C24H35N8OS
Molecular weight:	483.653 g/mol
DrugBank ID:	-
Buried Surface Area:	65.08 %
Polar Surface area:	136.54 Å2

Number of
H-Bond Acceptors:	6
H-Bond Donors:	5
Rings:	3
Aromatic rings:	3
Anionic atoms:	0
Cationic atoms:	1
Rule of Five Violation:	0
Rotatable Bonds:	11

Mass center Coordinates

X	Y	Z
-2.11668	2.16	20.3227

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
C1	CG1	VAL- 38	4.11	0	Hydrophobic	false
C1	CB	ALA- 51	3.81	0	Hydrophobic	false
C22	CB	ALA- 51	4.45	0	Hydrophobic	false
C22	CB	LYS- 53	3.71	0	Hydrophobic	false
N29	OE2	GLU- 71	3	150.33	H-Bond (Ligand Donor)	false
N31	OE2	GLU- 71	3.03	150.23	H-Bond (Ligand Donor)	false
C34	CG	GLU- 71	4.15	0	Hydrophobic	false
C34	CB	LEU- 74	3.69	0	Hydrophobic	false
C34	CD2	LEU- 75	3.81	0	Hydrophobic	false
C20	CD1	LEU- 75	3.51	0	Hydrophobic	false
C19	CG2	ILE- 84	4.35	0	Hydrophobic	false
C17	CB	LEU- 104	3.38	0	Hydrophobic	false
C1	CG2	THR- 106	3.86	0	Hydrophobic	false
C21	CG2	THR- 106	3.67	0	Hydrophobic	false
C22	CG2	THR- 106	3.44	0	Hydrophobic	false
N9	N	MET- 109	2.91	171.3	H-Bond (Protein Donor)	false
N12	O	MET- 109	2.73	160.08	H-Bond (Ligand Donor)	false
C14	CB	ASP- 112	4.3	0	Hydrophobic	false
C1	CD2	LEU- 167	3.6	0	Hydrophobic	false
C18	CD2	LEU- 167	4.45	0	Hydrophobic	false
N25	OD2	ASP- 168	2.82	0	Ionic (Ligand Cationic)	false
O32	N	ASP- 168	2.72	166.64	H-Bond (Protein Donor)	false
C34	CE1	PHE- 169	3.44	0	Hydrophobic	false
C34	CG	LEU- 171	4.42	0	Hydrophobic	false
N5	O	HOH- 399	2.87	160.05	H-Bond (Protein Donor)	false