scPDB - 2zse entry

Protein Data Bank Entry:

PDB ID : 2zse

Resolution :2.500 Å

Experimental Method : X-ray

Deposition Date : 2008-09-05

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Pantothenate kinase
ID:	COAA_MYCTU
AC:	P9WPA7
Organism:	Mycobacterium tuberculosis
Reign:	Bacteria
TaxID:	83332
EC Number:	2.7.1.33

Chains:

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

Ligand binding site composition:

B-Factor:	48.892
Number of residues:	28
Including
Standard Amino Acids:	28
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.601	978.750

% Hydrophobic	% Polar
40.69	59.31
According to VolSite

Ligand :

HET Code:	ACP
Formula:	C11H14N5O12P3
Molecular weight:	501.176 g/mol
DrugBank ID:	DB03909
Buried Surface Area:	49.97 %
Polar Surface area:	310.64 Å2

Number of
H-Bond Acceptors:	16
H-Bond Donors:	3
Rings:	3
Aromatic rings:	2
Anionic atoms:	4
Cationic atoms:	0
Rule of Five Violation:	2
Rotatable Bonds:	8

Mass center Coordinates

X	Y	Z
62.5862	29.2931	-2.84655

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
C3B	CG1	VAL- 99	4.41	0	Hydrophobic	false
C3B	CB	ALA- 100	4.31	0	Hydrophobic	false
O2B	N	GLY- 102	2.52	121.42	H-Bond (Protein Donor)	false
O1G	NZ	LYS- 103	3.88	0	Ionic (Protein Cationic)	false
O1B	NZ	LYS- 103	4	0	Ionic (Protein Cationic)	false
O2B	NZ	LYS- 103	3.89	0	Ionic (Protein Cationic)	false
O1B	OG	SER- 104	2.57	145.64	H-Bond (Protein Donor)	false
C4'	CB	SER- 104	3.73	0	Hydrophobic	false
O1A	OG1	THR- 105	3.08	163.85	H-Bond (Protein Donor)	false
O1A	N	THR- 105	2.69	142.73	H-Bond (Protein Donor)	false
O2A	OG1	THR- 105	3.21	123.94	H-Bond (Protein Donor)	false
O5'	NH2	ARG- 108	3.24	157.92	H-Bond (Protein Donor)	false
O2G	CZ	ARG- 238	3.98	0	Ionic (Protein Cationic)	false
O2G	NH2	ARG- 238	3.18	140.59	H-Bond (Protein Donor)	false