scPDB - 1esq entry

Protein Data Bank Entry:

PDB ID : 1esq

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:	Hydroxyethylthiazole kinase
ID:	THIM_BACSU
AC:	P39593
Organism:	Bacillus subtilis
Reign:	Bacteria
TaxID:	224308
EC Number:	/

Chains:

Chain Name:	Percentage of Residues within binding site
A	26 %
C	74 %

Ligand binding site composition:

B-Factor:	23.666
Number of residues:	31
Including
Standard Amino Acids:	28
Non Standard Amino Acids:	3
Water Molecules:	0
Cofactors:	ATP
Metals:	MG MG

Cavity properties

Ligandability	Volume (Å3)
0.425	550.125

% Hydrophobic	% Polar
41.10	58.90
According to VolSite

Ligand :

HET Code:	TZP
Formula:	C6H8NO4PS
Molecular weight:	221.171 g/mol
DrugBank ID:	DB03145
Buried Surface Area:	77.59 %
Polar Surface area:	123.36 Å2

Number of
H-Bond Acceptors:	5
H-Bond Donors:	0
Rings:	1
Aromatic rings:	1
Anionic atoms:	2
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	4

Mass center Coordinates

X	Y	Z
30.1433	3.40123	32.4463

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
S1	CB	ASN- 25	4.29	0	Hydrophobic	false
S1	CG2	VAL- 27	4.24	0	Hydrophobic	false
CM4	CG1	VAL- 27	4.14	0	Hydrophobic	false
C6	CB	VAL- 27	4.05	0	Hydrophobic	false
C6	CG1	VAL- 28	3.89	0	Hydrophobic	false
CM4	CB	ALA- 33	3.93	0	Hydrophobic	false
CM4	CG	PRO- 43	3.99	0	Hydrophobic	false
N3	N	MET- 45	2.9	148.86	H-Bond (Protein Donor)	false
CM4	SD	MET- 45	4.13	0	Hydrophobic	false
S1	CG2	THR- 68	4.26	0	Hydrophobic	false
S1	CG1	VAL- 96	4.08	0	Hydrophobic	false
C7	CG1	VAL- 96	4.02	0	Hydrophobic	false
O2	N	GLY- 195	3.22	144.59	H-Bond (Protein Donor)	false
O1	OG	SER- 198	2.86	168.6	H-Bond (Protein Donor)	false
O1	N	SER- 198	2.72	134.41	H-Bond (Protein Donor)	false
O3	MG	MG- 350	2.09	0	Metal Acceptor	false