scPDB - 1xvv entry

Protein Data Bank Entry:

PDB ID : 1xvv

Resolution :2.400 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:	51.132
Number of residues:	46
Including
Standard Amino Acids:	41
Non Standard Amino Acids:	0
Water Molecules:	5
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.282	374.625

% Hydrophobic	% Polar
36.04	63.96
According to VolSite

Ligand :

HET Code:	CCQ
Formula:	C28H46N8O18P3S
Molecular weight:	907.694 g/mol
DrugBank ID:	DB02516
Buried Surface Area:	53.22 %
Polar Surface area:	449.91 Å2

Number of
H-Bond Acceptors:	23
H-Bond Donors:	6
Rings:	3
Aromatic rings:	2
Anionic atoms:	4
Cationic atoms:	1
Rule of Five Violation:	3
Rotatable Bonds:	24

Mass center Coordinates

X	Y	Z
51.2905	50.4627	20.9929

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
CDP	CD1	ILE- 22	3.5	0	Hydrophobic	false
N5	OE1	GLU- 23	3.86	0	Ionic (Ligand Cationic)	false
S1P	CB	GLU- 23	3.94	0	Hydrophobic	false
C2	CG	GLU- 23	3.99	0	Hydrophobic	false
C2	CD1	ILE- 24	3.74	0	Hydrophobic	false
S1P	CB	ILE- 24	3.84	0	Hydrophobic	false
C2P	CB	ALA- 25	4.11	0	Hydrophobic	false
N6A	O	LEU- 71	3.03	158.17	H-Bond (Ligand Donor)	false
N1A	N	ILE- 73	3.03	141.99	H-Bond (Protein Donor)	false
CAP	CD	LYS- 97	4.09	0	Hydrophobic	false
CCP	CD	LYS- 97	3.76	0	Hydrophobic	false
O5A	NZ	LYS- 97	2.93	157	H-Bond (Protein Donor)	false
O8A	NZ	LYS- 97	2.93	151.92	H-Bond (Protein Donor)	false
O5A	NZ	LYS- 97	2.93	0	Ionic (Protein Cationic)	false
O8A	NZ	LYS- 97	2.93	0	Ionic (Protein Cationic)	false
O9A	NZ	LYS- 97	3.23	0	Ionic (Protein Cationic)	false
O7A	CZ	ARG- 103	3.69	0	Ionic (Protein Cationic)	false
O7A	NH1	ARG- 103	2.78	166.63	H-Bond (Protein Donor)	false
O8A	NH2	ARG- 103	3.35	171.66	H-Bond (Protein Donor)	false
O7A	CZ	ARG- 104	3.6	0	Ionic (Protein Cationic)	false
O7A	NE	ARG- 104	2.79	158.06	H-Bond (Protein Donor)	false
CCP	CB	PRO- 138	4.02	0	Hydrophobic	false
N4P	O	ALA- 139	2.98	147.88	H-Bond (Ligand Donor)	false
O9P	N	ALA- 139	3.12	152.99	H-Bond (Protein Donor)	false
CEP	CZ	TYR- 140	3.83	0	Hydrophobic	false
C3	CD1	TYR- 140	3.62	0	Hydrophobic	false
C2P	CD1	TYR- 140	4.07	0	Hydrophobic	false
O1	N	ASN- 141	2.63	174.21	H-Bond (Protein Donor)	false
C3	CD1	TYR- 166	4.28	0	Hydrophobic	false
S1P	CB	ALA- 169	3.65	0	Hydrophobic	false
C2P	CE	MET- 200	4.35	0	Hydrophobic	false
C6P	SD	MET- 200	3.56	0	Hydrophobic	false
O9P	O	HOH- 533	3.17	177.91	H-Bond (Protein Donor)	false
O8A	O	HOH- 551	2.75	179.99	H-Bond (Protein Donor)	false
O5P	O	HOH- 552	2.72	179.94	H-Bond (Protein Donor)	false
O3	O	HOH- 583	2.59	126.5	H-Bond (Protein Donor)	false