scPDB - 4lrr entry

Protein Data Bank Entry:

PDB ID : 4lrr

Resolution :2.410 Å

Experimental Method : X-ray

Deposition Date : 2013-07-20

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_ECO57
AC:	P0A886
Organism:	Escherichia coli O157:H7
Reign:	Bacteria
TaxID:	83334
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	24.145
Number of residues:	27
Including
Standard Amino Acids:	26
Non Standard Amino Acids:	1
Water Molecules:	0
Cofactors:	UMP
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.434	796.500

% Hydrophobic	% Polar
37.71	62.29
According to VolSite

Ligand :

HET Code:	CF9
Formula:	C18H9NO6
Molecular weight:	335.267 g/mol
DrugBank ID:	-
Buried Surface Area:	62.46 %
Polar Surface area:	98.42 Å2

Number of
H-Bond Acceptors:	6
H-Bond Donors:	0
Rings:	4
Aromatic rings:	3
Anionic atoms:	1
Cationic atoms:	1
Rule of Five Violation:	0
Rotatable Bonds:	4

Mass center Coordinates

X	Y	Z
2.6628	15.1084	-39.9476

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
C6	CD1	ILE- 79	3.94	0	Hydrophobic	false
C14	CD2	LEU- 143	3.2	0	Hydrophobic	false
C39	SG	CYS- 146	3.46	0	Hydrophobic	false
C14	SG	CYS- 146	3.41	0	Hydrophobic	false
O24	NE2	HIS- 147	2.7	139.85	H-Bond (Protein Donor)	false
O27	NE2	HIS- 147	3.03	149.2	H-Bond (Protein Donor)	false
O52	N	ASP- 169	3.47	133.62	H-Bond (Protein Donor)	false
C43	CB	ASP- 169	3.94	0	Hydrophobic	false
N48	ND2	ASN- 177	3.4	149.79	H-Bond (Protein Donor)	false
O52	ND2	ASN- 177	2.89	128.84	H-Bond (Protein Donor)	false