scPDB - 4bfv entry

Protein Data Bank Entry:

PDB ID : 4bfv

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
A	100 %

Ligand binding site composition:

B-Factor:	25.832
Number of residues:	34
Including
Standard Amino Acids:	32
Non Standard Amino Acids:	0
Water Molecules:	2
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.839	793.125

% Hydrophobic	% Polar
52.77	47.23
According to VolSite

Ligand :

HET Code:	ZVV
Formula:	C22H23F3N4O2S
Molecular weight:	464.504 g/mol
DrugBank ID:	-
Buried Surface Area:	68.53 %
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:	1
Rotatable Bonds:	9

Mass center Coordinates

X	Y	Z
-18.7495	-10.8775	12.0881

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
FAG	CG1	VAL- 99	4.05	0	Hydrophobic	false
FAE	CG2	VAL- 99	3.68	0	Hydrophobic	false
CAH	CG1	VAL- 99	3.53	0	Hydrophobic	false
CAH	CB	ALA- 100	3.93	0	Hydrophobic	false
CAJ	CD1	LEU- 132	3.46	0	Hydrophobic	false
CAN	CG	LYS- 147	4.17	0	Hydrophobic	false
CAC	CZ	TYR- 182	3.62	0	Hydrophobic	false
CAK	CD1	LEU- 203	3.76	0	Hydrophobic	false
NAS	OH	TYR- 235	3.36	150.61	H-Bond (Protein Donor)	false
CAA	CE1	TYR- 235	3.34	0	Hydrophobic	false
CAH	CD	ARG- 238	4.05	0	Hydrophobic	false
CAL	CB	ARG- 238	3.83	0	Hydrophobic	false
SAV	CE2	PHE- 239	3.88	0	Hydrophobic	false
CAA	CB	PHE- 239	3.69	0	Hydrophobic	false
CAP	CE	MET- 242	3.62	0	Hydrophobic	false
CAA	SD	MET- 242	3.97	0	Hydrophobic	false
CAQ	CZ	PHE- 247	3.87	0	Hydrophobic	false
CAC	CZ	PHE- 254	3.3	0	Hydrophobic	false
SAV	CD1	ILE- 272	4.35	0	Hydrophobic	false
CAB	CG2	ILE- 276	3.8	0	Hydrophobic	false
NAS	ND2	ASN- 277	3.02	169.15	H-Bond (Protein Donor)	false
NAT	O	HOH- 2058	2.86	176.6	H-Bond (Ligand Donor)	false