scPDB - 4eph entry

Protein Data Bank Entry:

PDB ID : 4eph

Resolution :2.300 Å

Experimental Method : X-ray

Deposition Date : 2012-04-17

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:	18.933
Number of residues:	37
Including
Standard Amino Acids:	34
Non Standard Amino Acids:	1
Water Molecules:	2
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.330	1238.625

% Hydrophobic	% Polar
51.23	48.77
According to VolSite

Ligand :

HET Code:	0RK
Formula:	C24H19Cl2N2O6S
Molecular weight:	534.388 g/mol
DrugBank ID:	-
Buried Surface Area:	48.9 %
Polar Surface area:	124.22 Å2

Number of
H-Bond Acceptors:	6
H-Bond Donors:	1
Rings:	4
Aromatic rings:	3
Anionic atoms:	1
Cationic atoms:	0
Rule of Five Violation:	1
Rotatable Bonds:	6

Mass center Coordinates

X	Y	Z
-17.6231	-23.2482	55.6694

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
O30	NE2	HIS- 372	2.9	146.03	H-Bond (Protein Donor)	false
CL1	CB	ASP- 376	3.29	0	Hydrophobic	false
O25	N	GLY- 377	2.87	173.32	H-Bond (Protein Donor)	false
C20	CG2	VAL- 378	4.19	0	Hydrophobic	false
CL1	CG2	VAL- 378	3.85	0	Hydrophobic	false
CL2	CD2	LEU- 381	3.63	0	Hydrophobic	false
C19	CB	ASP- 464	4.27	0	Hydrophobic	false
C22	CB	SER- 488	3.49	0	Hydrophobic	false
O24	N	SER- 490	3.11	162.92	H-Bond (Protein Donor)	false
C20	CB	SER- 490	4.33	0	Hydrophobic	false
CL1	CB	SER- 490	3.86	0	Hydrophobic	false
CL1	CG2	THR- 499	3.64	0	Hydrophobic	false
C34	CD1	ILE- 502	4.24	0	Hydrophobic	false
C34	CG2	THR- 543	4.11	0	Hydrophobic	false
N15	O	THR- 591	3.2	167.17	H-Bond (Ligand Donor)	false
C6	CG2	THR- 591	3.97	0	Hydrophobic	false
C8	CD2	LEU- 592	4.27	0	Hydrophobic	false
C20	CD2	LEU- 592	3.94	0	Hydrophobic	false
C29	CG	LEU- 592	4.04	0	Hydrophobic	false
C22	CD1	LEU- 592	4.41	0	Hydrophobic	false
C3	CB	ASN- 593	4.37	0	Hydrophobic	false
O16	N	ASN- 593	3.09	135.77	H-Bond (Protein Donor)	false