scPDB - 1xa4 entry

Protein Data Bank Entry:

PDB ID : 1xa4

Resolution :1.900 Å

Experimental Method : X-ray

Deposition Date : 2004-08-25

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	8 %
B	92 %

Ligand binding site composition:

B-Factor:	21.121
Number of residues:	43
Including
Standard Amino Acids:	40
Non Standard Amino Acids:	0
Water Molecules:	3
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.424	340.875

% Hydrophobic	% Polar
51.49	48.51
According to VolSite

Ligand :

HET Code:	COA
Formula:	C21H32N7O16P3S
Molecular weight:	763.502 g/mol
DrugBank ID:	DB01992
Buried Surface Area:	52.32 %
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
12.8103	-3.86019	-6.17844

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	4.48	0	Hydrophobic	false
CEP	CG1	ILE- 22	4.07	0	Hydrophobic	false
S1P	CB	GLU- 23	3.55	0	Hydrophobic	false
S1P	CB	ILE- 24	3.79	0	Hydrophobic	false
C2P	CB	ALA- 25	3.63	0	Hydrophobic	false
N3A	ND2	ASN- 45	3.33	125.97	H-Bond (Protein Donor)	false
N6A	O	LEU- 71	2.86	167.87	H-Bond (Ligand Donor)	false
N1A	N	ILE- 73	3.43	151.56	H-Bond (Protein Donor)	false
C1B	CE2	PHE- 74	4.37	0	Hydrophobic	false
O8A	NZ	LYS- 97	3.81	0	Ionic (Protein Cationic)	false
O9A	NZ	LYS- 97	3.07	0	Ionic (Protein Cationic)	false
O4A	NZ	LYS- 97	3.74	0	Ionic (Protein Cationic)	false
O5A	NZ	LYS- 97	2.56	0	Ionic (Protein Cationic)	false
O9A	NZ	LYS- 97	3.07	137.62	H-Bond (Protein Donor)	false
O5A	NZ	LYS- 97	2.56	134.95	H-Bond (Protein Donor)	false
CAP	CG	LYS- 97	3.99	0	Hydrophobic	false
O7A	CZ	ARG- 104	3.91	0	Ionic (Protein Cationic)	false
O7A	NH1	ARG- 104	3.21	131.16	H-Bond (Protein Donor)	false
CDP	CB	PRO- 138	4.25	0	Hydrophobic	false
O9P	N	ALA- 139	3.28	173.64	H-Bond (Protein Donor)	false
N4P	O	ALA- 139	3.13	167.01	H-Bond (Ligand Donor)	false
CDP	CZ	TYR- 140	3.73	0	Hydrophobic	false
CEP	CE1	TYR- 140	4.4	0	Hydrophobic	false
S1P	CB	ASP- 169	4.35	0	Hydrophobic	false
C6P	SD	MET- 200	3.93	0	Hydrophobic	false
O9P	O	HOH- 798	2.93	179.99	H-Bond (Protein Donor)	false
O9A	O	HOH- 887	2.61	179.96	H-Bond (Protein Donor)	false