scPDB - 3uwl entry

Protein Data Bank Entry:

PDB ID : 3uwl

Resolution :2.070 Å

Experimental Method : X-ray

Deposition Date : 2011-12-02

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_ENTFA
AC:	Q834R3
Organism:	Enterococcus faecalis
Reign:	Bacteria
TaxID:	226185
EC Number:	/

Chains:

Chain Name:	Percentage of Residues within binding site
C	2 %
D	98 %

Ligand binding site composition:

B-Factor:	9.367
Number of residues:	47
Including
Standard Amino Acids:	40
Non Standard Amino Acids:	1
Water Molecules:	6
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.429	610.875

% Hydrophobic	% Polar
53.59	46.41
According to VolSite

Ligand :

HET Code:	FOZ
Formula:	C20H21N7O7
Molecular weight:	471.423 g/mol
DrugBank ID:	-
Buried Surface Area:	55.71 %
Polar Surface area:	221.2 Å2

Number of
H-Bond Acceptors:	12
H-Bond Donors:	5
Rings:	3
Aromatic rings:	1
Anionic atoms:	2
Cationic atoms:	0
Rule of Five Violation:	1
Rotatable Bonds:	9

Mass center Coordinates

X	Y	Z
49.3677	19.4811	22.8202

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	CG	PRO- 52	4.23	0	Hydrophobic	false
CG	CD1	LEU- 55	3.86	0	Hydrophobic	false
C13	CD1	ILE- 80	4.2	0	Hydrophobic	false
C11	CG2	ILE- 80	4.2	0	Hydrophobic	false
C15	CB	ILE- 80	4.02	0	Hydrophobic	false
C7	CH2	TRP- 81	3.48	0	Hydrophobic	false
C9	CE2	TRP- 81	4.04	0	Hydrophobic	false
C7	CH2	TRP- 84	4.08	0	Hydrophobic	false
C9	CZ3	TRP- 84	4.09	0	Hydrophobic	false
C7	CD1	LEU- 194	3.81	0	Hydrophobic	false
N3	OD2	ASP- 220	2.78	153.2	H-Bond (Ligand Donor)	false
NA2	OD2	ASP- 220	3.36	129.66	H-Bond (Ligand Donor)	false
CG	CZ	PHE- 227	4.07	0	Hydrophobic	false
O3	ND2	ASN- 228	3.46	158.76	H-Bond (Protein Donor)	false
C16	CD1	ILE- 313	3.32	0	Hydrophobic	false
NA2	O	ALA- 314	2.98	156.46	H-Bond (Ligand Donor)	false
NA2	O	HOH- 340	3.39	135	H-Bond (Ligand Donor)	false
O2	O	HOH- 349	2.88	179.97	H-Bond (Protein Donor)	false
O4	O	HOH- 351	3.06	179.97	H-Bond (Protein Donor)	false
O3	O	HOH- 418	2.98	142.06	H-Bond (Protein Donor)	false
N1	O	HOH- 463	3.08	179.98	H-Bond (Protein Donor)	false