scPDB - 3bhr entry

Protein Data Bank Entry:

PDB ID : 3bhr

Resolution :1.900 Å

Experimental Method : X-ray

Deposition Date : 2007-11-28

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Thymidylate synthase
ID:	TYSY_ECOLI
AC:	P0A884
Organism:	Escherichia coli
Reign:	Bacteria
TaxID:	83333
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	25.649
Number of residues:	44
Including
Standard Amino Acids:	37
Non Standard Amino Acids:	1
Water Molecules:	6
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.775	924.750

% Hydrophobic	% Polar
39.05	60.95
According to VolSite

Ligand :

HET Code:	THG
Formula:	C19H21N7O6
Molecular weight:	443.413 g/mol
DrugBank ID:	DB02031
Buried Surface Area:	55.89 %
Polar Surface area:	212.92 Å2

Number of
H-Bond Acceptors:	11
H-Bond Donors:	6
Rings:	3
Aromatic rings:	1
Anionic atoms:	2
Cationic atoms:	0
Rule of Five Violation:	2
Rotatable Bonds:	9

Mass center Coordinates

X	Y	Z
44.1266	-21.8606	36.6472

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
CG	CB	HIS- 51	4.38	0	Hydrophobic	false
C1'	CG2	ILE- 79	4.3	0	Hydrophobic	false
CG	CG2	ILE- 79	4.34	0	Hydrophobic	false
C6'	CB	ILE- 79	4.26	0	Hydrophobic	false
N1	OD2	ASP- 169	2.75	174.17	H-Bond (Ligand Donor)	false
C3'	CB	PHE- 176	4.22	0	Hydrophobic	false
CG	CZ	PHE- 176	4.22	0	Hydrophobic	false
C3'	CD2	PHE- 176	3.5	0	Hydrophobic	false
N2	O	ALA- 263	2.93	132.15	H-Bond (Ligand Donor)	false
OE2	O	HOH- 274	2.65	179.98	H-Bond (Protein Donor)	false
OX1	O	HOH- 280	2.76	179.96	H-Bond (Protein Donor)	false
N2	O	HOH- 341	3.03	130.5	H-Bond (Ligand Donor)	false