scPDB - 3ioc entry

Protein Data Bank Entry:

PDB ID : 3ioc

Resolution :2.500 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:	35.238
Number of residues:	40
Including
Standard Amino Acids:	39
Non Standard Amino Acids:	0
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.947	958.500

% Hydrophobic	% Polar
42.25	57.75
According to VolSite

Ligand :

HET Code:	A5D
Formula:	C17H19N5O3S2
Molecular weight:	405.494 g/mol
DrugBank ID:	-
Buried Surface Area:	71.75 %
Polar Surface area:	169.91 Å2

Number of
H-Bond Acceptors:	9
H-Bond Donors:	3
Rings:	4
Aromatic rings:	3
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	6

Mass center Coordinates

X	Y	Z
14.3068	9.78348	1.22615

Binding mode :

What is Poseview ?

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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
CAG	CB	PRO- 38	3.88	0	Hydrophobic	false
SAQ	CE	MET- 40	3.52	0	Hydrophobic	false
SAR	CE	MET- 40	4.26	0	Hydrophobic	false
CAG	CG	MET- 40	4.17	0	Hydrophobic	false
CAY	CD1	LEU- 50	3.89	0	Hydrophobic	false
CAZ	CD1	LEU- 50	3.85	0	Hydrophobic	false
CAH	CG1	VAL- 139	4.11	0	Hydrophobic	false
CAD	CG1	VAL- 142	3.33	0	Hydrophobic	false
CAF	CG2	VAL- 143	3.45	0	Hydrophobic	false
CAD	CD1	LEU- 146	4.41	0	Hydrophobic	false
CAK	CE1	PHE- 157	3.77	0	Hydrophobic	false
CAW	CD1	PHE- 157	4.37	0	Hydrophobic	false
OAB	N	GLY- 158	3.12	165.73	H-Bond (Protein Donor)	false
OAC	OD1	ASP- 161	2.72	149.91	H-Bond (Ligand Donor)	false
N1	N	VAL- 187	3.09	146.51	H-Bond (Protein Donor)	false
N6	O	VAL- 187	3.4	169.01	H-Bond (Ligand Donor)	false
N6	O	MET- 195	2.69	155.1	H-Bond (Ligand Donor)	false
OAB	O	HOH- 314	2.99	172.05	H-Bond (Ligand Donor)	false