scPDB - 1s0j entry

Protein Data Bank Entry:

PDB ID : 1s0j

Resolution :1.650 Å

Experimental Method : X-ray

Deposition Date : 2003-12-31

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Trans-sialidase
ID:	Q26966_TRYCR
AC:	Q26966
Organism:	Trypanosoma cruzi
Reign:	Eukaryota
TaxID:	5693
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	19.133
Number of residues:	40
Including
Standard Amino Acids:	36
Non Standard Amino Acids:	0
Water Molecules:	4
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.069	749.250

% Hydrophobic	% Polar
35.14	64.86
According to VolSite

Ligand :

HET Code:	MUS
Formula:	C21H24NO11
Molecular weight:	466.415 g/mol
DrugBank ID:	DB01768
Buried Surface Area:	53.9 %
Polar Surface area:	194.9 Å2

Number of
H-Bond Acceptors:	11
H-Bond Donors:	5
Rings:	3
Aromatic rings:	1
Anionic atoms:	1
Cationic atoms:	0
Rule of Five Violation:	1
Rotatable Bonds:	7

Mass center Coordinates

X	Y	Z
6.57079	-18.2902	-7.61755

Binding mode :

What is Poseview ?

2D View
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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
O20	NH2	ARG- 35	2.85	144.62	H-Bond (Protein Donor)	false
O20	NH1	ARG- 35	2.93	140.67	H-Bond (Protein Donor)	false
O20	CZ	ARG- 35	3.3	0	Ionic (Protein Cationic)	false
C10	CD2	LEU- 36	4.29	0	Hydrophobic	false
O11	NH2	ARG- 53	2.8	155.97	H-Bond (Protein Donor)	false
C18	CG2	VAL- 95	4.12	0	Hydrophobic	false
N12	OD2	ASP- 96	3.42	137.93	H-Bond (Ligand Donor)	false
N12	OD1	ASP- 96	2.86	162.4	H-Bond (Ligand Donor)	false
CM4	CZ	TYR- 119	4.32	0	Hydrophobic	false
O16	NE1	TRP- 120	3.19	126.61	H-Bond (Protein Donor)	false
C18	CD1	LEU- 176	3.73	0	Hydrophobic	false
O19	NH2	ARG- 245	3.02	147.02	H-Bond (Protein Donor)	false
O19	NH1	ARG- 245	3.03	147.66	H-Bond (Protein Donor)	false
O19	CZ	ARG- 245	3.46	0	Ionic (Protein Cationic)	false
CM4	CZ2	TRP- 312	3.52	0	Hydrophobic	false
O19	CZ	ARG- 314	3.65	0	Ionic (Protein Cationic)	false
O20	CZ	ARG- 314	3.56	0	Ionic (Protein Cationic)	false
O19	NH1	ARG- 314	2.91	159.85	H-Bond (Protein Donor)	false
O20	NH2	ARG- 314	2.75	164.4	H-Bond (Protein Donor)	false
C10	CZ	TYR- 342	3.79	0	Hydrophobic	false
O17	O	HOH- 724	2.75	179.97	H-Bond (Protein Donor)	false