scPDB - 3ioe entry

Protein Data Bank Entry:

PDB ID : 3ioe

Resolution :1.950 Å

Experimental Method : X-ray

Deposition Date : 2009-08-14

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_MYCTU
AC:	P9WIL5
Organism:	Mycobacterium tuberculosis
Reign:	Bacteria
TaxID:	83332
EC Number:	6.3.2.1

Chains:

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

Ligand binding site composition:

B-Factor:	21.162
Number of residues:	43
Including
Standard Amino Acids:	40
Non Standard Amino Acids:	0
Water Molecules:	3
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.684	1093.500

% Hydrophobic	% Polar
41.67	58.33
According to VolSite

Ligand :

HET Code:	A7D
Formula:	C14H21N5O5S
Molecular weight:	371.412 g/mol
DrugBank ID:	-
Buried Surface Area:	73.5 %
Polar Surface area:	185.07 Å2

Number of
H-Bond Acceptors:	10
H-Bond Donors:	5
Rings:	3
Aromatic rings:	2
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	7

Mass center Coordinates

X	Y	Z
14.5394	9.46092	0.99408

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
SAP	CB	THR- 39	4.49	0	Hydrophobic	false
CAJ	CG	MET- 40	4.22	0	Hydrophobic	false
SAP	CG	MET- 40	4.16	0	Hydrophobic	false
CAX	CD1	LEU- 50	3.82	0	Hydrophobic	false
CAW	CD1	LEU- 50	4.21	0	Hydrophobic	false
OAB	OE1	GLN- 72	3.3	132.87	H-Bond (Ligand Donor)	false
OAC	NE2	GLN- 72	2.7	159.44	H-Bond (Protein Donor)	false
CAT	CG1	VAL- 139	4.03	0	Hydrophobic	false
CAH	CG1	VAL- 142	3.67	0	Hydrophobic	false
CAH	CG2	VAL- 143	3.88	0	Hydrophobic	false
OAD	N	GLY- 158	2.92	172.16	H-Bond (Protein Donor)	false
OAE	OD2	ASP- 161	2.85	145.4	H-Bond (Ligand Donor)	false
OAC	OE1	GLN- 164	2.85	162.85	H-Bond (Ligand Donor)	false
N1	N	VAL- 187	2.88	170.43	H-Bond (Protein Donor)	false
N6	O	VAL- 187	3.04	164.79	H-Bond (Ligand Donor)	false
N6	O	MET- 195	2.79	170.69	H-Bond (Ligand Donor)	false
OAD	O	HOH- 314	2.83	161.54	H-Bond (Ligand Donor)	false