scPDB - 1xl8 entry

Protein Data Bank Entry:

PDB ID : 1xl8

Resolution :2.200 Å

Experimental Method : X-ray

Deposition Date : 2004-09-30

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Peroxisomal carnitine O-octanoyltransferase
ID:	OCTC_MOUSE
AC:	Q9DC50
Organism:	Mus musculus
Reign:	Eukaryota
TaxID:	10090
EC Number:	2.3.1.137

Chains:

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

Ligand binding site composition:

B-Factor:	29.127
Number of residues:	24
Including
Standard Amino Acids:	23
Non Standard Amino Acids:	0
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.925	1677.375

% Hydrophobic	% Polar
55.53	44.47
According to VolSite

Ligand :

HET Code:	152
Formula:	C7H15NO3
Molecular weight:	161.199 g/mol
DrugBank ID:	DB02648
Buried Surface Area:	64.58 %
Polar Surface area:	60.36 Å2

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

Mass center Coordinates

X	Y	Z
-10.44	140.81	78.2463

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
O3	NE2	HIS- 327	3.08	178.22	H-Bond (Ligand Donor)	false
O1B	OH	TYR- 439	2.61	136.49	H-Bond (Protein Donor)	false
O1B	OG1	THR- 441	2.82	172.93	H-Bond (Protein Donor)	false
C2	CG2	THR- 441	4.41	0	Hydrophobic	false
C3	CB	THR- 441	4.4	0	Hydrophobic	false
O1A	OG1	THR- 452	2.53	158.48	H-Bond (Protein Donor)	false
O1B	OG1	THR- 452	3.47	144.42	H-Bond (Protein Donor)	false
C2	CG2	THR- 452	4.46	0	Hydrophobic	false
O1A	O	HOH- 616	2.63	175.37	H-Bond (Protein Donor)	false