scPDB - 3d2r entry

Protein Data Bank Entry:

PDB ID : 3d2r

Resolution :2.030 Å

Experimental Method : X-ray

Deposition Date : 2008-05-08

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 4, mitochondrial
ID:	PDK4_HUMAN
AC:	Q16654
Organism:	Homo sapiens
Reign:	Eukaryota
TaxID:	9606
EC Number:	2.7.11.2

Chains:

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

Ligand binding site composition:

B-Factor:	35.945
Number of residues:	41
Including
Standard Amino Acids:	39
Non Standard Amino Acids:	1
Water Molecules:	1
Cofactors:
Metals:	MG

Cavity properties

Ligandability	Volume (Å3)
0.638	658.125

% Hydrophobic	% Polar
44.10	55.90
According to VolSite

Ligand :

HET Code:	ADP
Formula:	C10H12N5O10P2
Molecular weight:	424.177 g/mol
DrugBank ID:	-
Buried Surface Area:	71.96 %
Polar Surface area:	260.7 Å2

Number of
H-Bond Acceptors:	14
H-Bond Donors:	3
Rings:	3
Aromatic rings:	2
Anionic atoms:	3
Cationic atoms:	0
Rule of Five Violation:	1
Rotatable Bonds:	6

Mass center Coordinates

X	Y	Z
10.1418	9.58	11.6227

Binding mode :

What is Poseview ?

2D View
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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
O1A	ND2	ASN- 258	2.92	140.97	H-Bond (Protein Donor)	false
O3'	NH1	ARG- 261	3.14	135.59	H-Bond (Protein Donor)	false
N6	OD1	ASP- 293	2.87	158.23	H-Bond (Ligand Donor)	false
C4'	CD2	LEU- 306	4.14	0	Hydrophobic	false
C1'	CD2	LEU- 306	3.67	0	Hydrophobic	false
C4'	CD2	TYR- 311	4.14	0	Hydrophobic	false
O1B	OG	SER- 312	2.59	155.1	H-Bond (Protein Donor)	false
O3'	N	THR- 313	3.13	163.13	H-Bond (Protein Donor)	false
O3'	OG1	THR- 313	3.23	120.34	H-Bond (Protein Donor)	false
O2'	OG1	THR- 313	2.69	162.13	H-Bond (Protein Donor)	false
O2B	N	GLY- 329	2.87	174.45	H-Bond (Protein Donor)	false
O2B	N	GLY- 331	3.01	149.73	H-Bond (Protein Donor)	false
O2A	N	LEU- 334	2.98	169.6	H-Bond (Protein Donor)	false
C5'	CD1	LEU- 334	4.17	0	Hydrophobic	false
O3B	MG	MG- 500	2.09	0	Metal Acceptor	false
O1A	MG	MG- 500	2.04	0	Metal Acceptor	false
N1	O	HOH- 516	2.72	159.43	H-Bond (Protein Donor)	false