scPDB - 5hg0 entry

Protein Data Bank Entry:

PDB ID : 5hg0

Resolution :2.400 Å

Experimental Method : X-ray

Deposition Date : 2016-01-07

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Pantothenate synthetase
ID:	PANC_FRATT
AC:	Q5NF57
Organism:	Francisella tularensis subsp. tularensis
Reign:	Bacteria
TaxID:	177416
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	30.758
Number of residues:	42
Including
Standard Amino Acids:	41
Non Standard Amino Acids:	0
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.583	664.875

% Hydrophobic	% Polar
41.62	58.38
According to VolSite

Ligand :

HET Code:	SAM
Formula:	C15H23N6O5S
Molecular weight:	399.445 g/mol
DrugBank ID:	DB00118
Buried Surface Area:	69.58 %
Polar Surface area:	189.77 Å2

Number of
H-Bond Acceptors:	9
H-Bond Donors:	4
Rings:	3
Aromatic rings:	2
Anionic atoms:	1
Cationic atoms:	2
Rule of Five Violation:	1
Rotatable Bonds:	7

Mass center Coordinates

X	Y	Z
13.8	-5.07485	87.4889

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
CE	CB	THR- 28	4.43	0	Hydrophobic	false
C5'	CB	THR- 28	4.23	0	Hydrophobic	false
CE	CB	MET- 29	3.92	0	Hydrophobic	false
CG	CG	MET- 29	3.81	0	Hydrophobic	false
C1'	CD2	LEU- 39	4.16	0	Hydrophobic	false
N	OE1	GLN- 60	3.43	148.47	H-Bond (Ligand Donor)	false
OXT	NE2	GLN- 60	3.38	154.67	H-Bond (Protein Donor)	false
O2'	N	GLY- 147	2.94	127.39	H-Bond (Protein Donor)	false
O2'	OD2	ASP- 150	3.19	128.43	H-Bond (Ligand Donor)	false
N6	O	GLN- 176	3.16	172.49	H-Bond (Ligand Donor)	false
N1	N	GLN- 176	2.93	158.61	H-Bond (Protein Donor)	false
N6	O	LEU- 184	2.59	157.84	H-Bond (Ligand Donor)	false