scPDB - 3bgi entry

Protein Data Bank Entry:

PDB ID : 3bgi

Resolution :1.800 Å

Experimental Method : X-ray

Deposition Date : 2007-11-26

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Thiopurine S-methyltransferase
ID:	TPMT_MOUSE
AC:	O55060
Organism:	Mus musculus
Reign:	Eukaryota
TaxID:	10090
EC Number:	2.1.1.67

Chains:

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

Ligand binding site composition:

B-Factor:	19.131
Number of residues:	34
Including
Standard Amino Acids:	33
Non Standard Amino Acids:	0
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.056	1410.750

% Hydrophobic	% Polar
45.45	54.55
According to VolSite

Ligand :

HET Code:	SAH
Formula:	C14H20N6O5S
Molecular weight:	384.411 g/mol
DrugBank ID:	DB01752
Buried Surface Area:	66.8 %
Polar Surface area:	212.38 Å2

Number of
H-Bond Acceptors:	10
H-Bond Donors:	4
Rings:	3
Aromatic rings:	2
Anionic atoms:	1
Cationic atoms:	1
Rule of Five Violation:	1
Rotatable Bonds:	7

Mass center Coordinates

X	Y	Z
8.07685	31.6247	4.47196

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
SD	CZ3	TRP- 24	4.13	0	Hydrophobic	false
C5'	CH2	TRP- 24	3.94	0	Hydrophobic	false
C2'	CE3	TRP- 24	3.33	0	Hydrophobic	false
O3'	NE1	TRP- 28	3.07	143.78	H-Bond (Protein Donor)	false
O2'	NE1	TRP- 28	3.12	137.92	H-Bond (Protein Donor)	false
C3'	CD1	ILE- 33	4.26	0	Hydrophobic	false
N	O	LEU- 64	2.79	152.55	H-Bond (Ligand Donor)	false
C5'	CD2	LEU- 64	4.14	0	Hydrophobic	false
C4'	CB	LEU- 64	3.97	0	Hydrophobic	false
C1'	CG	LEU- 64	4.03	0	Hydrophobic	false
O3'	OE1	GLU- 85	2.6	167.96	H-Bond (Ligand Donor)	false
O3'	OE2	GLU- 85	3.25	128.31	H-Bond (Ligand Donor)	false
O2'	OE2	GLU- 85	2.72	151.07	H-Bond (Ligand Donor)	false
N3	N	ILE- 86	3.14	138.41	H-Bond (Protein Donor)	false
C1'	CG2	ILE- 86	4.16	0	Hydrophobic	false
N6	OG	SER- 129	3.48	147.66	H-Bond (Ligand Donor)	false
N1	N	ILE- 130	2.96	165.11	H-Bond (Protein Donor)	false
C5'	CB	ALA- 152	3.62	0	Hydrophobic	false