scPDB - 1f4g entry

Protein Data Bank Entry:

PDB ID : 1f4g

Resolution :1.750 Å

Experimental Method : X-ray

Deposition Date : 2000-06-07

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	98 %
B	2 %

Ligand binding site composition:

B-Factor:	25.421
Number of residues:	46
Including
Standard Amino Acids:	41
Non Standard Amino Acids:	0
Water Molecules:	5
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.842	803.250

% Hydrophobic	% Polar
42.86	57.14
According to VolSite

Ligand :

HET Code:	TP4
Formula:	C20H22N3O10S
Molecular weight:	496.468 g/mol
DrugBank ID:	DB03558
Buried Surface Area:	55.97 %
Polar Surface area:	224.34 Å2

Number of
H-Bond Acceptors:	10
H-Bond Donors:	2
Rings:	2
Aromatic rings:	1
Anionic atoms:	3
Cationic atoms:	0
Rule of Five Violation:	1
Rotatable Bonds:	12

Mass center Coordinates

X	Y	Z
15.1084	14.9205	34.6487

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
O29	OG	SER- 54	2.6	159.22	H-Bond (Protein Donor)	false
C2	CD1	ILE- 79	4.05	0	Hydrophobic	false
C22	CG2	ILE- 79	3.63	0	Hydrophobic	false
C15	CG2	ILE- 79	4.2	0	Hydrophobic	false
C5	CH2	TRP- 80	3.9	0	Hydrophobic	false
C1	CE2	TRP- 80	3.56	0	Hydrophobic	false
C5	CE2	TRP- 83	4	0	Hydrophobic	false
C5	CD2	LEU- 143	3.69	0	Hydrophobic	false
O34	OG	SER- 167	2.64	170.85	H-Bond (Protein Donor)	false
C31	CB	ASP- 169	3.6	0	Hydrophobic	false
C15	CG	LEU- 172	3.86	0	Hydrophobic	false
C21	CE1	PHE- 176	4.41	0	Hydrophobic	false
C22	CZ	PHE- 176	3.5	0	Hydrophobic	false
C17	CB	PHE- 176	3.86	0	Hydrophobic	false
O11	ND2	ASN- 177	3.04	142.92	H-Bond (Protein Donor)	false
O33	NE2	HIS- 207	2.68	170.09	H-Bond (Protein Donor)	false
O33	OH	TYR- 209	2.77	140.03	H-Bond (Protein Donor)	false
O26	O	HOH- 711	2.72	166.42	H-Bond (Protein Donor)	false
O27	O	HOH- 743	2.71	179.98	H-Bond (Protein Donor)	false
O29	O	HOH- 777	2.6	132.27	H-Bond (Protein Donor)	false
O11	O	HOH- 853	3.37	179.98	H-Bond (Protein Donor)	false