scPDB - 4bft entry

Protein Data Bank Entry:

PDB ID : 4bft

Resolution :2.290 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:	35.808
Number of residues:	35
Including
Standard Amino Acids:	34
Non Standard Amino Acids:	0
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.923	847.125

% Hydrophobic	% Polar
50.20	49.80
According to VolSite

Ligand :

HET Code:	ZVT
Formula:	C20H20ClFN4O2S
Molecular weight:	434.915 g/mol
DrugBank ID:	-
Buried Surface Area:	67.23 %
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
-69.2718	-11.7647	20.1697

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
CL	CG1	VAL- 99	4.14	0	Hydrophobic	false
CAH	CG2	VAL- 99	4.06	0	Hydrophobic	false
FAD	CG1	VAL- 99	3.91	0	Hydrophobic	false
FAD	CB	ALA- 100	3.71	0	Hydrophobic	false
CAG	CD1	LEU- 132	4.2	0	Hydrophobic	false
CAI	CG	LYS- 147	4.46	0	Hydrophobic	false
CAB	CE1	TYR- 182	3.29	0	Hydrophobic	false
CAF	CD1	LEU- 203	3.69	0	Hydrophobic	false
NAQ	OH	TYR- 235	3.18	138.4	H-Bond (Protein Donor)	false
FAD	CD1	TYR- 235	3.55	0	Hydrophobic	false
CAK	CE1	TYR- 235	3.03	0	Hydrophobic	false
CAK	CB	ARG- 238	3.92	0	Hydrophobic	false
FAD	CB	ARG- 238	3.78	0	Hydrophobic	false
CAV	CD	ARG- 238	3.38	0	Hydrophobic	false
SAT	CE2	PHE- 239	3.73	0	Hydrophobic	false
CAM	CB	PHE- 239	3.88	0	Hydrophobic	false
CAN	SD	MET- 242	4.36	0	Hydrophobic	false
CAW	SD	MET- 242	3.77	0	Hydrophobic	false
CAL	CE	MET- 242	3.79	0	Hydrophobic	false
CAO	CZ	PHE- 247	4.22	0	Hydrophobic	false
CAB	CZ	PHE- 254	3.37	0	Hydrophobic	false
CAO	CE2	PHE- 254	3.54	0	Hydrophobic	false
SAT	CD1	ILE- 272	4.02	0	Hydrophobic	false
CAA	CG2	ILE- 276	3.36	0	Hydrophobic	false
NAQ	ND2	ASN- 277	2.98	168.09	H-Bond (Protein Donor)	false