scPDB - 2uxw entry

Protein Data Bank Entry:

PDB ID : 2uxw

Resolution :1.450 Å

Experimental Method : X-ray

Deposition Date : 2007-03-30

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Very long-chain specific acyl-CoA dehydrogenase, mitochondrial
ID:	ACADV_HUMAN
AC:	P49748
Organism:	Homo sapiens
Reign:	Eukaryota
TaxID:	9606
EC Number:	1.3.8.9

Chains:

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

Ligand binding site composition:

B-Factor:	16.285
Number of residues:	48
Including
Standard Amino Acids:	42
Non Standard Amino Acids:	1
Water Molecules:	5
Cofactors:	FAD
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.820	499.500

% Hydrophobic	% Polar
67.57	32.43
According to VolSite

Ligand :

HET Code:	TH3
Formula:	C37H60N7O17P3S
Molecular weight:	999.895 g/mol
DrugBank ID:	-
Buried Surface Area:	69.46 %
Polar Surface area:	429.68 Å2

Number of
H-Bond Acceptors:	22
H-Bond Donors:	5
Rings:	3
Aromatic rings:	2
Anionic atoms:	4
Cationic atoms:	0
Rule of Five Violation:	2
Rotatable Bonds:	33

Mass center Coordinates

X	Y	Z
8.9275	31.5764	19.4735

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
C22	CD1	LEU- 144	3.85	0	Hydrophobic	false
C21	CZ	TYR- 160	4.14	0	Hydrophobic	false
C18	CG1	VAL- 164	3.76	0	Hydrophobic	false
C21	CG2	VAL- 164	3.82	0	Hydrophobic	false
C22	CG2	VAL- 167	4.16	0	Hydrophobic	false
C10	CG2	ILE- 176	4.37	0	Hydrophobic	false
C14	CD1	ILE- 176	3.84	0	Hydrophobic	false
C12	CD1	ILE- 176	4	0	Hydrophobic	false
C22	CD1	LEU- 178	3.85	0	Hydrophobic	false
C21	CB	LEU- 178	3.75	0	Hydrophobic	false
C13	CB	SER- 183	4.39	0	Hydrophobic	false
C15	CB	SER- 183	4.26	0	Hydrophobic	false
S6	CD1	ILE- 184	4	0	Hydrophobic	false
C12	CD1	ILE- 184	4.18	0	Hydrophobic	false
C5	CE2	PHE- 214	4.21	0	Hydrophobic	false
S6	CD2	PHE- 214	3.63	0	Hydrophobic	false
C1	CD1	LEU- 337	4.43	0	Hydrophobic	false
S6	CD2	LEU- 337	3.81	0	Hydrophobic	false
C18	CB	ALA- 347	4.08	0	Hydrophobic	false
C10	CE1	PHE- 461	3.81	0	Hydrophobic	false
C11	CZ	PHE- 461	4.31	0	Hydrophobic	false
O7	N	GLU- 462	3.02	167.22	H-Bond (Protein Donor)	false
C11	CG	GLU- 462	3.84	0	Hydrophobic	false
C13	CG	GLU- 462	4.45	0	Hydrophobic	false
C5	C2'	FAD- 700	4.46	0	Hydrophobic	false
O7	O2'	FAD- 700	2.61	154.59	H-Bond (Protein Donor)	false
N3	O	HOH- 2171	3.02	168.87	H-Bond (Ligand Donor)	false