scPDB - 1xvt entry

Protein Data Bank Entry:

PDB ID : 1xvt

Resolution :2.300 Å

Experimental Method : X-ray

Deposition Date : 2004-10-28

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	L-carnitine CoA-transferase
ID:	CAIB_ECOLI
AC:	P31572
Organism:	Escherichia coli
Reign:	Bacteria
TaxID:	83333
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	55.206
Number of residues:	38
Including
Standard Amino Acids:	37
Non Standard Amino Acids:	0
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.097	357.750

% Hydrophobic	% Polar
42.45	57.55
According to VolSite

Ligand :

HET Code:	COA
Formula:	C21H32N7O16P3S
Molecular weight:	763.502 g/mol
DrugBank ID:	DB01992
Buried Surface Area:	54.86 %
Polar Surface area:	426.11 Å2

Number of
H-Bond Acceptors:	21
H-Bond Donors:	6
Rings:	3
Aromatic rings:	2
Anionic atoms:	4
Cationic atoms:	0
Rule of Five Violation:	3
Rotatable Bonds:	18

Mass center Coordinates

X	Y	Z
51.414	49.7552	22.5382

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
CCP	CD1	ILE- 22	4.04	0	Hydrophobic	false
CDP	CG1	ILE- 22	4.26	0	Hydrophobic	false
S1P	CB	GLU- 23	3.52	0	Hydrophobic	false
S1P	CB	ILE- 24	3.9	0	Hydrophobic	false
C2P	CB	ALA- 25	3.69	0	Hydrophobic	false
N6A	O	LEU- 71	3.21	154.77	H-Bond (Ligand Donor)	false
N1A	N	ILE- 73	3.26	150.73	H-Bond (Protein Donor)	false
C1B	CE2	PHE- 74	4.42	0	Hydrophobic	false
O7A	NZ	LYS- 97	2.99	0	Ionic (Protein Cationic)	false
O9A	NZ	LYS- 97	3.71	0	Ionic (Protein Cationic)	false
O5A	NZ	LYS- 97	2.81	0	Ionic (Protein Cationic)	false
O5A	NZ	LYS- 97	2.81	162.37	H-Bond (Protein Donor)	false
CAP	CD	LYS- 97	4.09	0	Hydrophobic	false
O8A	NH1	ARG- 103	2.88	165.12	H-Bond (Protein Donor)	false
O8A	NH2	ARG- 103	3.47	132.59	H-Bond (Protein Donor)	false
O8A	CZ	ARG- 103	3.62	0	Ionic (Protein Cationic)	false
O3B	NH2	ARG- 104	3.08	159.59	H-Bond (Protein Donor)	false
O8A	NH2	ARG- 104	2.93	121.52	H-Bond (Protein Donor)	false
O8A	NE	ARG- 104	2.88	124.75	H-Bond (Protein Donor)	false
O8A	CZ	ARG- 104	3.24	0	Ionic (Protein Cationic)	false
CEP	CB	PRO- 138	3.59	0	Hydrophobic	false
O9P	N	ALA- 139	3.05	148.98	H-Bond (Protein Donor)	false
C6P	CB	ALA- 139	4.48	0	Hydrophobic	false
N4P	O	ALA- 139	2.91	157.3	H-Bond (Ligand Donor)	false
CDP	CZ	TYR- 140	4.01	0	Hydrophobic	false
CEP	CE2	TYR- 140	3.92	0	Hydrophobic	false
S1P	CD1	TYR- 140	4.07	0	Hydrophobic	false
S1P	CB	ASP- 169	4.32	0	Hydrophobic	false
C6P	SD	MET- 200	3.74	0	Hydrophobic	false
O9P	O	HOH- 546	2.71	163.17	H-Bond (Protein Donor)	false