scPDB - 2gsq entry

Protein Data Bank Entry:

PDB ID : 2gsq

Resolution :2.200 Å

Experimental Method : X-ray

Deposition Date : 1995-04-14

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
ID:	GST_NOTSL
AC:	P46088
Organism:	Nototodarus sloanii
Reign:	Eukaryota
TaxID:	215440
EC Number:	2.5.1.18

Chains:

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

Ligand binding site composition:

B-Factor:	18.563
Number of residues:	30
Including
Standard Amino Acids:	26
Non Standard Amino Acids:	1
Water Molecules:	3
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.009	337.500

% Hydrophobic	% Polar
70.00	30.00
According to VolSite

Ligand :

HET Code:	GBI
Formula:	C17H21IN3O6S
Molecular weight:	522.335 g/mol
DrugBank ID:	DB04341
Buried Surface Area:	52.95 %
Polar Surface area:	191.4 Å2

Number of
H-Bond Acceptors:	7
H-Bond Donors:	3
Rings:	1
Aromatic rings:	1
Anionic atoms:	2
Cationic atoms:	1
Rule of Five Violation:	1
Rotatable Bonds:	12

Mass center Coordinates

X	Y	Z
12.7275	32.1223	10.2962

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
SG2	CE1	TYR- 7	3.79	0	Hydrophobic	false
CB2	CE2	PHE- 8	3.78	0	Hydrophobic	false
I3'	CD1	LEU- 10	4.32	0	Hydrophobic	false
CB1	CD	ARG- 13	4.21	0	Hydrophobic	false
SG2	CG	ARG- 13	4.2	0	Hydrophobic	false
C6'	CG	ARG- 13	3.51	0	Hydrophobic	false
C5'	CG	ARG- 13	3.41	0	Hydrophobic	false
O32	NE1	TRP- 38	2.97	167.24	H-Bond (Protein Donor)	false
O31	NZ	LYS- 42	3.19	0	Ionic (Protein Cationic)	false
O32	NZ	LYS- 42	2.54	0	Ionic (Protein Cationic)	false
O32	NZ	LYS- 42	2.54	153.99	H-Bond (Protein Donor)	false
CG1	CB	ALA- 49	4	0	Hydrophobic	false
N2	O	MET- 50	2.75	155.02	H-Bond (Ligand Donor)	false
O2	N	MET- 50	2.84	151.83	H-Bond (Protein Donor)	false
N1	OE1	GLN- 62	2.86	160.91	H-Bond (Ligand Donor)	false
O11	OG	SER- 63	3.42	139	H-Bond (Protein Donor)	false
O11	N	SER- 63	2.78	159.86	H-Bond (Protein Donor)	false
O12	OG	SER- 63	2.53	154.71	H-Bond (Protein Donor)	false
O12	N	SER- 63	3.44	143.58	H-Bond (Protein Donor)	false
C4'	CG2	VAL- 102	3.59	0	Hydrophobic	false
C5'	CG1	VAL- 102	3.52	0	Hydrophobic	false
I3'	CD1	PHE- 202	3.75	0	Hydrophobic	false
O11	O	HOH- 301	2.53	179.96	H-Bond (Protein Donor)	false
O12	O	HOH- 309	3.28	125.18	H-Bond (Protein Donor)	false