scPDB - 4ho2 entry

Protein Data Bank Entry:

PDB ID : 4ho2

Resolution :1.840 Å

Experimental Method : X-ray

Deposition Date : 2012-10-22

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Glucose-1-phosphate thymidylyltransferase
ID:	Q9AGY4_ANETH
AC:	Q9AGY4
Organism:	Aneurinibacillus thermoaerophilus
Reign:	Bacteria
TaxID:	143495
EC Number:	/

Chains:

Chain Name:	Percentage of Residues within binding site
A	100 %

Ligand binding site composition:

B-Factor:	28.365
Number of residues:	24
Including
Standard Amino Acids:	23
Non Standard Amino Acids:	0
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.078	1255.500

% Hydrophobic	% Polar
36.02	63.98
According to VolSite

Ligand :

HET Code:	THM
Formula:	C10H14N2O5
Molecular weight:	242.229 g/mol
DrugBank ID:	DB04485
Buried Surface Area:	62.31 %
Polar Surface area:	99.1 Å2

Number of
H-Bond Acceptors:	5
H-Bond Donors:	3
Rings:	2
Aromatic rings:	0
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	2

Mass center Coordinates

X	Y	Z
18.0985	2.25647	20.8497

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
O2	N	GLY- 8	2.93	140.17	H-Bond (Protein Donor)	false
N3	OE1	GLN- 80	2.86	167.8	H-Bond (Ligand Donor)	false
O4	NE2	GLN- 80	3.01	128.74	H-Bond (Protein Donor)	false
C5M	CB	PRO- 83	4.31	0	Hydrophobic	false
O4	N	GLY- 85	2.88	148.51	H-Bond (Protein Donor)	false
C5'	CD2	LEU- 86	4.24	0	Hydrophobic	false
C5M	CD2	LEU- 86	4.29	0	Hydrophobic	false
C4'	CD1	LEU- 106	4	0	Hydrophobic	false
C5M	CG	GLU- 194	4.5	0	Hydrophobic	false
O3'	O	HOH- 406	2.82	154.31	H-Bond (Ligand Donor)	false