scPDB - 3ha8 entry

Protein Data Bank Entry:

PDB ID : 3ha8

Resolution :2.480 Å

Experimental Method : X-ray

Deposition Date : 2009-05-01

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:	49.158
Number of residues:	42
Including
Standard Amino Acids:	42
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.186	681.750

% Hydrophobic	% Polar
57.43	42.57
According to VolSite

Ligand :

HET Code:	5JZ
Formula:	C36H38N8O5
Molecular weight:	662.738 g/mol
DrugBank ID:	-
Buried Surface Area:	53.99 %
Polar Surface area:	145.62 Å2

Number of
H-Bond Acceptors:	10
H-Bond Donors:	2
Rings:	7
Aromatic rings:	5
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	3
Rotatable Bonds:	9

Mass center Coordinates

X	Y	Z
-0.407041	11.3629	28.3496

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
C36	CG2	VAL- 30	3.73	0	Hydrophobic	false
C32	CG2	VAL- 38	3.83	0	Hydrophobic	false
C8	CG1	VAL- 38	4.22	0	Hydrophobic	false
C11	CG1	VAL- 38	4.29	0	Hydrophobic	false
C24	CB	ALA- 51	4.19	0	Hydrophobic	false
C6	CB	ALA- 51	3.91	0	Hydrophobic	false
C14	CB	ALA- 51	3.88	0	Hydrophobic	false
C6	CB	LYS- 53	3.51	0	Hydrophobic	false
C17	CD2	LEU- 75	4.12	0	Hydrophobic	false
C16	CD1	LEU- 75	4.29	0	Hydrophobic	false
C17	CG2	ILE- 84	3.82	0	Hydrophobic	false
C7	CD1	LEU- 86	4.42	0	Hydrophobic	false
C7	CB	LEU- 104	3.67	0	Hydrophobic	false
C14	CG2	THR- 106	3.7	0	Hydrophobic	false
C5	CG2	THR- 106	3.62	0	Hydrophobic	false
C14	CG	MET- 109	4.41	0	Hydrophobic	false
C19	CB	MET- 109	3.9	0	Hydrophobic	false
N37	N	MET- 109	3.14	167.32	H-Bond (Protein Donor)	false
C26	CB	ASP- 112	4.04	0	Hydrophobic	false
C2	CB	ASP- 112	3.82	0	Hydrophobic	false
C19	CB	ALA- 157	4.08	0	Hydrophobic	false
C2	CB	ALA- 157	4.03	0	Hydrophobic	false
C2	CD2	LEU- 167	4.22	0	Hydrophobic	false
C3	CD1	LEU- 167	4.27	0	Hydrophobic	false
C22	CD1	LEU- 167	3.73	0	Hydrophobic	false