scPDB - 3tye entry

Protein Data Bank Entry:

PDB ID : 3tye

Resolution :2.300 Å

Experimental Method : X-ray

Deposition Date : 2011-09-24

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Dihydropteroate synthase
ID:	Q81VW8_BACAN
AC:	Q81VW8
Organism:	Bacillus anthracis
Reign:	Bacteria
TaxID:	1392
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	65.841
Number of residues:	32
Including
Standard Amino Acids:	30
Non Standard Amino Acids:	0
Water Molecules:	2
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.262	418.500

% Hydrophobic	% Polar
39.52	60.48
According to VolSite

Ligand :

HET Code:	XTZ
Formula:	C16H16N8O3S2
Molecular weight:	432.480 g/mol
DrugBank ID:	-
Buried Surface Area:	55.78 %
Polar Surface area:	199.58 Å2

Number of
H-Bond Acceptors:	9
H-Bond Donors:	5
Rings:	4
Aromatic rings:	2
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	1
Rotatable Bonds:	6

Mass center Coordinates

X	Y	Z
-78.0705	89.0153	95.3436

Binding mode :

What is Poseview ?

2D View
3D View

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
N5	O	THR- 67	3.45	136.94	H-Bond (Ligand Donor)	false
C5	CG	ARG- 68	4.42	0	Hydrophobic	false
S2	CB	PRO- 69	3.81	0	Hydrophobic	false
C13	CG	PRO- 69	3.58	0	Hydrophobic	false
N3	ND2	ASN- 120	3.24	152.54	H-Bond (Protein Donor)	false
N1	OD1	ASN- 120	3.03	152.21	H-Bond (Ligand Donor)	false
N2	OD1	ASP- 184	2.61	141.58	H-Bond (Ligand Donor)	false
N1	OD1	ASP- 184	2.74	133.5	H-Bond (Ligand Donor)	false
C5	CZ	PHE- 189	4.29	0	Hydrophobic	false
O3	NZ	LYS- 220	2.57	122.29	H-Bond (Protein Donor)	false
N4	NZ	LYS- 220	2.89	137.21	H-Bond (Protein Donor)	false
C8	CG	LYS- 220	3.82	0	Hydrophobic	false
O1	N	SER- 221	2.59	138.8	H-Bond (Protein Donor)	false
O2	N	SER- 221	3.44	155.97	H-Bond (Protein Donor)	false
DuAr	CZ	ARG- 254	3.4	169.45	Pi/Cation	false
O3	O	HOH- 286	3.01	179.95	H-Bond (Protein Donor)	false