scPDB - 1m9a entry

Protein Data Bank Entry:

PDB ID : 1m9a

Resolution :2.100 Å

Experimental Method : X-ray

Deposition Date : 2002-07-28

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Glutathione S-transferase class-mu 26 kDa isozyme
ID:	GST26_SCHJA
AC:	P08515
Organism:	Schistosoma japonicum
Reign:	Eukaryota
TaxID:	6182
EC Number:	2.5.1.18

Chains:

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

Ligand binding site composition:

B-Factor:	26.550
Number of residues:	28
Including
Standard Amino Acids:	25
Non Standard Amino Acids:	0
Water Molecules:	3
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.973	351.000

% Hydrophobic	% Polar
53.85	46.15
According to VolSite

Ligand :

HET Code:	GTX
Formula:	C16H28N3O6S
Molecular weight:	390.475 g/mol
DrugBank ID:	-
Buried Surface Area:	54.69 %
Polar Surface area:	191.4 Å2

Number of
H-Bond Acceptors:	7
H-Bond Donors:	3
Rings:	0
Aromatic rings:	0
Anionic atoms:	2
Cationic atoms:	1
Rule of Five Violation:	0
Rotatable Bonds:	15

Mass center Coordinates

X	Y	Z
73.8291	54.821	-6.56292

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
CB2	CE1	TYR- 7	4.06	0	Hydrophobic	false
SG2	CZ	TYR- 7	3.98	0	Hydrophobic	false
O2	NE1	TRP- 8	2.9	158.73	H-Bond (Protein Donor)	false
C2S	CD1	ILE- 10	4.25	0	Hydrophobic	false
SG2	CD1	LEU- 13	3.58	0	Hydrophobic	false
C3S	CG	LEU- 13	4.15	0	Hydrophobic	false
C6S	CD2	LEU- 13	3.52	0	Hydrophobic	false
CG1	CD1	LEU- 13	3.68	0	Hydrophobic	false
O31	NE1	TRP- 41	2.81	171.98	H-Bond (Protein Donor)	false
O31	NZ	LYS- 45	2.78	161.71	H-Bond (Protein Donor)	false
O31	NZ	LYS- 45	2.78	0	Ionic (Protein Cationic)	false
O32	NZ	LYS- 45	3.81	0	Ionic (Protein Cationic)	false
N3	OD1	ASN- 54	2.67	146.79	H-Bond (Ligand Donor)	false
N2	O	LEU- 55	2.81	146.9	H-Bond (Ligand Donor)	false
N1	OE1	GLN- 67	2.86	145.8	H-Bond (Ligand Donor)	false
O11	N	SER- 68	2.77	166.9	H-Bond (Protein Donor)	false
O12	N	SER- 68	3.45	136.35	H-Bond (Protein Donor)	false
O12	OG	SER- 68	2.83	160.41	H-Bond (Protein Donor)	false
C6S	CD1	TYR- 104	4.2	0	Hydrophobic	false
C6S	CB	SER- 107	3.7	0	Hydrophobic	false
C4S	CG	GLN- 204	3.92	0	Hydrophobic	false
O11	O	HOH- 324	2.87	165.97	H-Bond (Protein Donor)	false