scPDB - 3huc entry

Protein Data Bank Entry:

PDB ID : 3huc

Resolution :1.800 Å

Experimental Method : X-ray

Deposition Date : 2009-06-13

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:	20.815
Number of residues:	22
Including
Standard Amino Acids:	22
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.074	513.000

% Hydrophobic	% Polar
57.24	42.76
According to VolSite

Ligand :

HET Code:	G97
Formula:	C20H16N6O
Molecular weight:	356.381 g/mol
DrugBank ID:	-
Buried Surface Area:	53.48 %
Polar Surface area:	95.59 Å2

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

Mass center Coordinates

X	Y	Z
22.3224	0.274926	-18.3312

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
DuAr	DuAr	TYR- 35	3.93	0	Aromatic Face/Face	false
CAH	CG2	VAL- 38	4.46	0	Hydrophobic	false
C5	CG2	VAL- 38	4.24	0	Hydrophobic	false
CAH	CB	ALA- 51	4.2	0	Hydrophobic	false
N3	NZ	LYS- 53	2.85	156.36	H-Bond (Protein Donor)	false
CAM	CD	LYS- 53	4.34	0	Hydrophobic	false
CAH	CB	LYS- 53	3.64	0	Hydrophobic	false
CAW	CD	LYS- 53	3.89	0	Hydrophobic	false
CAF	CD1	LEU- 75	3.9	0	Hydrophobic	false
CAF	CD1	ILE- 84	4.19	0	Hydrophobic	false
CAD	CB	LEU- 104	3.72	0	Hydrophobic	false
CAD	CG2	THR- 106	3.54	0	Hydrophobic	false
CAM	CB	PHE- 169	3.65	0	Hydrophobic	false
CAK	CB	PHE- 169	3.68	0	Hydrophobic	false
DuAr	DuAr	PHE- 169	3.99	0	Aromatic Face/Face	false
DuAr	DuAr	PHE- 169	3.4	0	Aromatic Face/Face	false