scPDB - 2h3w entry

Protein Data Bank Entry:

PDB ID : 2h3w

Resolution :2.100 Å

Experimental Method : X-ray

Deposition Date : 2006-05-23

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Carnitine O-acetyltransferase
ID:	CACP_MOUSE
AC:	P47934
Organism:	Mus musculus
Reign:	Eukaryota
TaxID:	10090
EC Number:	2.3.1.7

Chains:

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

Ligand binding site composition:

B-Factor:	19.165
Number of residues:	39
Including
Standard Amino Acids:	36
Non Standard Amino Acids:	1
Water Molecules:	2
Cofactors:	COA
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.410	810.000

% Hydrophobic	% Polar
55.42	44.58
According to VolSite

Ligand :

HET Code:	HC5
Formula:	C13H25NO4
Molecular weight:	259.342 g/mol
DrugBank ID:	-
Buried Surface Area:	71 %
Polar Surface area:	66.43 Å2

Number of
H-Bond Acceptors:	4
H-Bond Donors:	0
Rings:	0
Aromatic rings:	0
Anionic atoms:	1
Cationic atoms:	1
Rule of Five Violation:	0
Rotatable Bonds:	10

Mass center Coordinates

X	Y	Z
58.8835	11.6281	-1.43167

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
CAG	CG	PRO- 120	3.99	0	Hydrophobic	false
CAD	CB	PRO- 120	3.67	0	Hydrophobic	false
CAC	CG2	VAL- 122	3.67	0	Hydrophobic	false
CAC	CE2	TYR- 341	3.71	0	Hydrophobic	false
OAK	NE2	HIS- 343	2.73	165.55	H-Bond (Protein Donor)	false
OAL	OH	TYR- 452	3.4	129.57	H-Bond (Protein Donor)	false
OAS	OH	TYR- 452	2.7	162.79	H-Bond (Protein Donor)	false
OAS	OG	SER- 454	2.79	165.8	H-Bond (Protein Donor)	false
OAL	OG1	THR- 465	2.88	152.06	H-Bond (Protein Donor)	false
CAF	CB	ALA- 554	4.13	0	Hydrophobic	false
CAF	CG1	VAL- 556	3.84	0	Hydrophobic	false
CAD	CG1	VAL- 556	3.99	0	Hydrophobic	false
CAF	CE2	PHE- 566	4.21	0	Hydrophobic	false
CAG	CD2	PHE- 566	3.81	0	Hydrophobic	false
CAE	SG	CYS- 577	3.79	0	Hydrophobic	false
CAD	S1P	COA- 1601	4.49	0	Hydrophobic	false
CAG	S1P	COA- 1601	3.31	0	Hydrophobic	false
CAQ	S1P	COA- 1601	3.41	0	Hydrophobic	false
OAL	O	HOH- 1603	2.72	150.41	H-Bond (Protein Donor)	false