scPDB - 1esm entry

Protein Data Bank Entry:

PDB ID : 1esm

Resolution :2.500 Å

Experimental Method : X-ray

Deposition Date : 2000-04-10

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_ECOLI
AC:	P0A6I3
Organism:	Escherichia coli
Reign:	Bacteria
TaxID:	83333
EC Number:	2.7.1.33

Chains:

Chain Name:	Percentage of Residues within binding site
A	2 %
D	98 %

Ligand binding site composition:

B-Factor:	26.638
Number of residues:	45
Including
Standard Amino Acids:	45
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.750	914.625

% Hydrophobic	% Polar
46.49	53.51
According to VolSite

Ligand :

HET Code:	COA
Formula:	C21H32N7O16P3S
Molecular weight:	763.502 g/mol
DrugBank ID:	DB01992
Buried Surface Area:	63.95 %
Polar Surface area:	426.11 Å2

Number of
H-Bond Acceptors:	21
H-Bond Donors:	6
Rings:	3
Aromatic rings:	2
Anionic atoms:	4
Cationic atoms:	0
Rule of Five Violation:	3
Rotatable Bonds:	18

Mass center Coordinates

X	Y	Z
36.593	6.83835	35.5572

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
O7A	N	ILE- 42	2.81	147.13	H-Bond (Protein Donor)	false
O1A	N	ALA- 98	3.45	138.68	H-Bond (Protein Donor)	false
O2A	NZ	LYS- 101	3.42	151.08	H-Bond (Protein Donor)	false
O4A	NZ	LYS- 101	3.11	139.93	H-Bond (Protein Donor)	false
O2A	NZ	LYS- 101	3.42	0	Ionic (Protein Cationic)	false
O4A	NZ	LYS- 101	3.11	0	Ionic (Protein Cationic)	false
O9A	OG	SER- 102	2.77	163.09	H-Bond (Protein Donor)	false
C5B	CB	SER- 102	4.27	0	Hydrophobic	false
O9A	CZ	ARG- 106	3.08	0	Ionic (Protein Cationic)	false
O9A	NH1	ARG- 106	2.87	130.34	H-Bond (Protein Donor)	false
CEP	CD1	LEU- 130	4.46	0	Hydrophobic	false
CEP	CD	LYS- 145	4.5	0	Hydrophobic	false
CEP	CE2	TYR- 175	3.74	0	Hydrophobic	false
CDP	CD1	LEU- 201	4.14	0	Hydrophobic	false
O5P	OH	TYR- 240	2.58	146.59	H-Bond (Protein Donor)	false
O5B	NH1	ARG- 243	3.16	135.21	H-Bond (Protein Donor)	false
O1A	NH2	ARG- 243	3.32	144.09	H-Bond (Protein Donor)	false
O1A	NH1	ARG- 243	3.13	155.23	H-Bond (Protein Donor)	false
O1A	CZ	ARG- 243	3.68	0	Ionic (Protein Cationic)	false
S1P	CE1	PHE- 244	3.99	0	Hydrophobic	false
DuAr	DuAr	PHE- 247	3.89	0	Aromatic Face/Face	false
C2B	CZ	PHE- 247	4.11	0	Hydrophobic	false
S1P	CZ	PHE- 252	3.69	0	Hydrophobic	false
C2P	CZ	PHE- 259	3.82	0	Hydrophobic	false
S1P	CE1	PHE- 259	3.78	0	Hydrophobic	false
S1P	CE1	TYR- 262	4.15	0	Hydrophobic	false
C2P	CD1	LEU- 277	3.84	0	Hydrophobic	false
C6P	CG2	ILE- 281	4.08	0	Hydrophobic	false
O5P	ND2	ASN- 282	3.08	163.01	H-Bond (Protein Donor)	false