scPDB - 4js1 entry

Protein Data Bank Entry:

PDB ID : 4js1

Resolution :2.090 Å

Experimental Method : X-ray

Deposition Date : 2013-03-22

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Beta-galactoside alpha-2,6-sialyltransferase 1
ID:	SIAT1_HUMAN
AC:	P15907
Organism:	Homo sapiens
Reign:	Eukaryota
TaxID:	9606
EC Number:	2.4.99.1

Chains:

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

Ligand binding site composition:

B-Factor:	56.146
Number of residues:	33
Including
Standard Amino Acids:	30
Non Standard Amino Acids:	0
Water Molecules:	3
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.433	418.500

% Hydrophobic	% Polar
32.26	67.74
According to VolSite

Ligand :

HET Code:	CTN
Formula:	C9H13N3O5
Molecular weight:	243.217 g/mol
DrugBank ID:	DB02097
Buried Surface Area:	76.73 %
Polar Surface area:	128.61 Å2

Number of
H-Bond Acceptors:	7
H-Bond Donors:	4
Rings:	2
Aromatic rings:	0
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	2

Mass center Coordinates

X	Y	Z
2.46518	50.4244	38.5816

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
C1'	CB	SER- 188	4.01	0	Hydrophobic	false
C5'	CB	SER- 189	3.74	0	Hydrophobic	false
O4'	N	SER- 189	3.24	169.94	H-Bond (Protein Donor)	false
C5'	CB	PHE- 211	3.62	0	Hydrophobic	false
C4'	CD2	PHE- 211	4.02	0	Hydrophobic	false
O2'	OG	SER- 322	2.87	162.54	H-Bond (Ligand Donor)	false
C2'	CB	SER- 322	4.24	0	Hydrophobic	false
O3'	N	GLY- 324	3.13	152.51	H-Bond (Protein Donor)	false
C1'	CD1	PHE- 343	4.24	0	Hydrophobic	false
C2'	CE1	PHE- 343	4.18	0	Hydrophobic	false
N4	O	CYS- 353	3.02	156.39	H-Bond (Ligand Donor)	false
N4	OG1	THR- 365	3.26	142.66	H-Bond (Ligand Donor)	false
C2'	CD1	LEU- 372	4.11	0	Hydrophobic	false
O2	NZ	LYS- 376	2.83	162.66	H-Bond (Protein Donor)	false