scPDB - 2fw3 entry

Protein Data Bank Entry:

PDB ID : 2fw3

Resolution :2.500 Å

Experimental Method : X-ray

Deposition Date : 2006-02-01

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Carnitine O-palmitoyltransferase 2, mitochondrial
ID:	CPT2_RAT
AC:	P18886
Organism:	Rattus norvegicus
Reign:	Eukaryota
TaxID:	10116
EC Number:	2.3.1.21

Chains:

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

Ligand binding site composition:

B-Factor:	34.599
Number of residues:	50
Including
Standard Amino Acids:	49
Non Standard Amino Acids:	0
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.221	1468.125

% Hydrophobic	% Polar
47.36	52.64
According to VolSite

Ligand :

HET Code:	BUI
Formula:	C22H45N3O3
Molecular weight:	399.611 g/mol
DrugBank ID:	-
Buried Surface Area:	65.83 %
Polar Surface area:	81.25 Å2

Number of
H-Bond Acceptors:	3
H-Bond Donors:	2
Rings:	0
Aromatic rings:	0
Anionic atoms:	1
Cationic atoms:	1
Rule of Five Violation:	0
Rotatable Bonds:	18

Mass center Coordinates

X	Y	Z
19.1411	6.97711	32.0553

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
C16	CB	PRO- 133	3.73	0	Hydrophobic	false
C16	CE	MET- 135	4.39	0	Hydrophobic	false
C16	CZ	PHE- 370	4.05	0	Hydrophobic	false
N4	NE2	HIS- 372	3.01	154.85	H-Bond (Protein Donor)	false
C28	CB	SER- 445	4.45	0	Hydrophobic	false
O8	OH	TYR- 486	2.72	149.43	H-Bond (Protein Donor)	false
O8	OG	SER- 488	2.69	160.24	H-Bond (Protein Donor)	false
O9	OG1	THR- 499	2.89	146.27	H-Bond (Protein Donor)	false
C26	CD1	LEU- 592	4.19	0	Hydrophobic	false
C20	CB	LEU- 592	4.45	0	Hydrophobic	false
C28	CB	LEU- 599	4.06	0	Hydrophobic	false
C18	CB	LEU- 599	4.04	0	Hydrophobic	false
C24	CD2	PHE- 602	4.26	0	Hydrophobic	false
C22	CB	ALA- 613	3.85	0	Hydrophobic	false
C27	CB	ALA- 613	3.69	0	Hydrophobic	false
C23	CB	ALA- 615	4.06	0	Hydrophobic	false
C25	CB	ASN- 624	4.17	0	Hydrophobic	false
O9	O	HOH- 988	2.67	158.3	H-Bond (Protein Donor)	false