scPDB - 4bfx entry

Protein Data Bank Entry:

PDB ID : 4bfx

Resolution :2.700 Å

Experimental Method : X-ray

Deposition Date : 2013-03-22

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
B	100 %

Ligand binding site composition:

B-Factor:	38.185
Number of residues:	32
Including
Standard Amino Acids:	31
Non Standard Amino Acids:	0
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.010	874.125

% Hydrophobic	% Polar
54.44	45.56
According to VolSite

Ligand :

HET Code:	ZVX
Formula:	C20H19F3N4O2S
Molecular weight:	436.451 g/mol
DrugBank ID:	-
Buried Surface Area:	68.35 %
Polar Surface area:	94.34 Å2

Number of
H-Bond Acceptors:	5
H-Bond Donors:	1
Rings:	3
Aromatic rings:	3
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	8

Mass center Coordinates

X	Y	Z
-68.6768	-12.1076	20.273

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
C7	CG1	VAL- 99	3.69	0	Hydrophobic	false
C26	CG2	VAL- 99	3.74	0	Hydrophobic	false
F9	CB	ALA- 100	3.21	0	Hydrophobic	false
C24	CD1	LEU- 132	3.99	0	Hydrophobic	false
F29	CD	LYS- 147	3.21	0	Hydrophobic	false
C17	CE1	TYR- 182	3.52	0	Hydrophobic	false
C25	CD1	LEU- 203	3.69	0	Hydrophobic	false
F9	CD1	TYR- 235	3.25	0	Hydrophobic	false
C5	CE1	TYR- 235	3.24	0	Hydrophobic	false
N14	OH	TYR- 235	3.31	146.29	H-Bond (Protein Donor)	false
F9	CB	ARG- 238	3.39	0	Hydrophobic	false
C5	CG	ARG- 238	3.83	0	Hydrophobic	false
C6	CD	ARG- 238	3.24	0	Hydrophobic	false
C5	CB	PHE- 239	4.48	0	Hydrophobic	false
C10	CD1	PHE- 239	3.33	0	Hydrophobic	false
S11	CE1	PHE- 239	3.83	0	Hydrophobic	false
C1	CE	MET- 242	3.71	0	Hydrophobic	false
C4	SD	MET- 242	3.59	0	Hydrophobic	false
C10	CZ	PHE- 247	3.74	0	Hydrophobic	false
C17	CZ	PHE- 254	3.21	0	Hydrophobic	false
S11	CD1	ILE- 272	3.92	0	Hydrophobic	false
C19	CG2	ILE- 276	3.43	0	Hydrophobic	false
N14	ND2	ASN- 277	3.12	169.74	H-Bond (Protein Donor)	false