scPDB - 1x2h entry

Protein Data Bank Entry:

PDB ID : 1x2h

Resolution :2.910 Å

Experimental Method : X-ray

Deposition Date : 2005-04-23

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Lipoate-protein ligase A
ID:	LPLA_ECOLI
AC:	P32099
Organism:	Escherichia coli
Reign:	Bacteria
TaxID:	83333
EC Number:	6.3.1.20

Chains:

Chain Name:	Percentage of Residues within binding site
A	95 %
C	5 %

Ligand binding site composition:

B-Factor:	31.300
Number of residues:	19
Including
Standard Amino Acids:	19
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.352	1029.375

% Hydrophobic	% Polar
55.08	44.92
According to VolSite

Ligand :

HET Code:	LPA
Formula:	C8H13O2S2
Molecular weight:	205.318 g/mol
DrugBank ID:	DB00166
Buried Surface Area:	56.31 %
Polar Surface area:	90.72 Å2

Number of
H-Bond Acceptors:	4
H-Bond Donors:	0
Rings:	1
Aromatic rings:	0
Anionic atoms:	1
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	5

Mass center Coordinates

X	Y	Z
29.7315	47.2409	37.3995

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
C7	CG	PHE- 24	3.43	0	Hydrophobic	false
C8	CB	PHE- 24	3.42	0	Hydrophobic	false
O2	OG	SER- 72	3.3	161.52	H-Bond (Protein Donor)	false
S6	CB	SER- 72	4.01	0	Hydrophobic	false
C2	CB	SER- 72	3.77	0	Hydrophobic	false
C3	CB	ALA- 138	4.01	0	Hydrophobic	false
C4	CD	ARG- 140	4.27	0	Hydrophobic	false
C5	CD1	PHE- 147	3.73	0	Hydrophobic	false
C8	CZ	PHE- 147	3.56	0	Hydrophobic	false
C7	CE1	PHE- 147	3.48	0	Hydrophobic	false
C6	CG2	VAL- 316	3.88	0	Hydrophobic	false