scPDB - 3v2u entry

Protein Data Bank Entry:

PDB ID : 3v2u

Resolution :2.100 Å

Experimental Method : X-ray

Deposition Date : 2011-12-12

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Protein GAL3
ID:	GAL3_YEAST
AC:	P13045
Organism:	Saccharomyces cerevisiae
Reign:	Eukaryota
TaxID:	559292
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	38.151
Number of residues:	44
Including
Standard Amino Acids:	41
Non Standard Amino Acids:	2
Water Molecules:	1
Cofactors:
Metals:	MG

Cavity properties

Ligandability	Volume (Å3)
0.961	931.500

% Hydrophobic	% Polar
40.94	59.06
According to VolSite

Ligand :

HET Code:	ATP
Formula:	C10H12N5O13P3
Molecular weight:	503.149 g/mol
DrugBank ID:	DB00171
Buried Surface Area:	63.41 %
Polar Surface area:	319.88 Å2

Number of
H-Bond Acceptors:	17
H-Bond Donors:	3
Rings:	3
Aromatic rings:	2
Anionic atoms:	4
Cationic atoms:	0
Rule of Five Violation:	2
Rotatable Bonds:	8

Mass center Coordinates

X	Y	Z
-20.9209	32.5259	21.3411

Binding mode :

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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
O2G	NH2	ARG- 47	2.7	132.59	H-Bond (Protein Donor)	false
O2G	CZ	ARG- 47	3.47	0	Ionic (Protein Cationic)	false
N1	ND2	ASN- 89	2.9	148.75	H-Bond (Protein Donor)	false
C2'	CE1	PHE- 94	4.16	0	Hydrophobic	false
C2'	CB	TRP- 117	4.41	0	Hydrophobic	false
C1'	CE2	TYR- 120	3.62	0	Hydrophobic	false
O1B	N	GLY- 159	2.8	154.34	H-Bond (Protein Donor)	false
O3B	N	GLY- 159	3.43	126.59	H-Bond (Protein Donor)	false
O2G	N	GLY- 161	2.83	130.46	H-Bond (Protein Donor)	false
O1B	N	LEU- 162	3.11	139.67	H-Bond (Protein Donor)	false
C1'	CD2	LEU- 162	4.27	0	Hydrophobic	false
O2B	N	SER- 163	2.78	170.18	H-Bond (Protein Donor)	false
O1G	NZ	LYS- 258	2.94	137.5	H-Bond (Protein Donor)	false
O2A	NZ	LYS- 258	2.76	163.64	H-Bond (Protein Donor)	false
O1G	NZ	LYS- 258	2.94	0	Ionic (Protein Cationic)	false
O1A	NZ	LYS- 258	3.79	0	Ionic (Protein Cationic)	false
O2A	NZ	LYS- 258	2.76	0	Ionic (Protein Cationic)	false
O3G	N	ALA- 460	2.97	164.62	H-Bond (Protein Donor)	false
O1G	MG	MG- 521	2.23	0	Metal Acceptor	false
O2B	MG	MG- 521	2.19	0	Metal Acceptor	false
O2A	MG	MG- 521	2.25	0	Metal Acceptor	false
N6	O	HOH- 573	3.11	171.51	H-Bond (Ligand Donor)	false