scPDB - 1n2b entry

Protein Data Bank Entry:

PDB ID : 1n2b

Resolution :1.700 Å

Experimental Method : X-ray

Deposition Date : 2002-10-22

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:	24.048
Number of residues:	27
Including
Standard Amino Acids:	22
Non Standard Amino Acids:	2
Water Molecules:	3
Cofactors:
Metals:	MG

Cavity properties

Ligandability	Volume (Å3)
0.641	1093.500

% Hydrophobic	% Polar
38.89	61.11
According to VolSite

Ligand :

HET Code:	PAF
Formula:	C6H11O4
Molecular weight:	147.149 g/mol
DrugBank ID:	DB01930
Buried Surface Area:	79.23 %
Polar Surface area:	80.59 Å2

Number of
H-Bond Acceptors:	4
H-Bond Donors:	2
Rings:	0
Aromatic rings:	0
Anionic atoms:	1
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	3

Mass center Coordinates

X	Y	Z
32.6259	33.7888	47.4533

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
C4	CB	PRO- 38	3.74	0	Hydrophobic	false
C2	CG	MET- 40	3.87	0	Hydrophobic	false
O3	NE2	GLN- 72	2.86	161.56	H-Bond (Protein Donor)	false
O4	OE1	GLN- 72	2.76	166.7	H-Bond (Ligand Donor)	false
C5	CG1	VAL- 139	4.22	0	Hydrophobic	false
C6	CG1	VAL- 139	4.25	0	Hydrophobic	false
C6	CG1	VAL- 142	3.56	0	Hydrophobic	false
C5	CG2	VAL- 143	3.92	0	Hydrophobic	false
C6	CG2	VAL- 143	4.07	0	Hydrophobic	false
C5	CE2	PHE- 157	3.37	0	Hydrophobic	false
O1	NE2	GLN- 164	2.67	161.42	H-Bond (Protein Donor)	false
O3	OE1	GLN- 164	2.76	144.47	H-Bond (Ligand Donor)	false