scPDB - 2bu5 entry

Protein Data Bank Entry:

PDB ID : 2bu5

Resolution :2.350 Å

Experimental Method : X-ray

Deposition Date : 2005-06-08

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial
ID:	PDK2_HUMAN
AC:	Q15119
Organism:	Homo sapiens
Reign:	Eukaryota
TaxID:	9606
EC Number:	2.7.11.2

Chains:

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

Ligand binding site composition:

B-Factor:	65.173
Number of residues:	24
Including
Standard Amino Acids:	24
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.126	256.500

% Hydrophobic	% Polar
72.37	27.63
According to VolSite

Ligand :

HET Code:	TF1
Formula:	C18H20F3N3O3
Molecular weight:	383.365 g/mol
DrugBank ID:	DB08608
Buried Surface Area:	57.16 %
Polar Surface area:	84.64 Å2

Number of
H-Bond Acceptors:	4
H-Bond Donors:	1
Rings:	2
Aromatic rings:	1
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	3

Mass center Coordinates

X	Y	Z
56.4973	60.9189	78.7437

Binding mode :

What is Poseview ?

2D View
3D View

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
C6	CD1	LEU- 23	3.89	0	Hydrophobic	false
F3	CD1	LEU- 23	3.64	0	Hydrophobic	false
C14	CD2	LEU- 23	3.44	0	Hydrophobic	false
C6	CB	GLN- 27	3.65	0	Hydrophobic	false
C6	CD2	PHE- 28	4.07	0	Hydrophobic	false
F1	CD2	PHE- 28	3.8	0	Hydrophobic	false
F3	CE2	PHE- 28	4.21	0	Hydrophobic	false
C10	CZ	PHE- 31	3.66	0	Hydrophobic	false
C9	CD2	PHE- 31	4.09	0	Hydrophobic	false
C10	CG2	THR- 40	4.2	0	Hydrophobic	false
O2	OG	SER- 41	2.8	169.27	H-Bond (Protein Donor)	false
C10	CB	PHE- 44	3.81	0	Hydrophobic	false
F3	CE2	PHE- 44	3.54	0	Hydrophobic	false
F2	CD2	LEU- 45	3.35	0	Hydrophobic	false
F2	CB	LEU- 160	3.83	0	Hydrophobic	false
F3	CD2	LEU- 160	3.47	0	Hydrophobic	false
C9	CB	GLN- 163	3.69	0	Hydrophobic	false
F1	CB	GLN- 163	3.32	0	Hydrophobic	false
C9	CD1	ILE- 167	4.44	0	Hydrophobic	false