scPDB - 2c3q entry

Protein Data Bank Entry:

PDB ID : 2c3q

Resolution :1.850 Å

Experimental Method : X-ray

Deposition Date : 2005-10-11

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 theta-1
ID:	GSTT1_HUMAN
AC:	P30711
Organism:	Homo sapiens
Reign:	Eukaryota
TaxID:	9606
EC Number:	2.5.1.18

Chains:

Chain Name:	Percentage of Residues within binding site
C	9 %
D	91 %

Ligand binding site composition:

B-Factor:	28.324
Number of residues:	37
Including
Standard Amino Acids:	34
Non Standard Amino Acids:	2
Water Molecules:	1
Cofactors:
Metals:	IOD IOD

Cavity properties

Ligandability	Volume (Å3)
1.242	1083.375

% Hydrophobic	% Polar
55.45	44.55
According to VolSite

Ligand :

HET Code:	GTX
Formula:	C16H28N3O6S
Molecular weight:	390.475 g/mol
DrugBank ID:	-
Buried Surface Area:	61.02 %
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
30.2018	-14.8727	-71.2582

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
C6S	CD2	LEU- 10	4.39	0	Hydrophobic	false
SG2	CB	SER- 11	3.97	0	Hydrophobic	false
SG2	CD1	LEU- 35	3.73	0	Hydrophobic	false
C6S	CB	LEU- 35	3.83	0	Hydrophobic	false
CG1	CD	LYS- 53	4.11	0	Hydrophobic	false
OE1	NZ	LYS- 53	3.24	141.08	H-Bond (Protein Donor)	false
O32	NZ	LYS- 53	2.96	143.32	H-Bond (Protein Donor)	false
O32	NZ	LYS- 53	2.96	0	Ionic (Protein Cationic)	false
N2	O	VAL- 54	2.79	171.97	H-Bond (Ligand Donor)	false
O2	N	VAL- 54	2.93	173.77	H-Bond (Protein Donor)	false
N1	OE1	GLU- 66	2.86	143.68	H-Bond (Ligand Donor)	false
N1	OE1	GLU- 66	2.86	0	Ionic (Ligand Cationic)	false
N1	OE2	GLU- 66	3.63	0	Ionic (Ligand Cationic)	false
O11	OG	SER- 67	2.79	169.3	H-Bond (Protein Donor)	false
O11	N	SER- 67	3.41	149.16	H-Bond (Protein Donor)	false
O12	N	SER- 67	2.9	154.67	H-Bond (Protein Donor)	false
C2S	CZ2	TRP- 115	4.44	0	Hydrophobic	false
C4S	CZ2	TRP- 115	3.92	0	Hydrophobic	false
C6S	CZ2	TRP- 115	4.11	0	Hydrophobic	false
C5S	CD2	LEU- 231	4.32	0	Hydrophobic	false
C6S	CD1	LEU- 231	4.5	0	Hydrophobic	false
O31	NE	ARG- 234	2.91	158.82	H-Bond (Protein Donor)	false
O31	NH2	ARG- 234	3.49	131.18	H-Bond (Protein Donor)	false
O32	NH2	ARG- 234	3.26	145.78	H-Bond (Protein Donor)	false
O31	CZ	ARG- 234	3.63	0	Ionic (Protein Cationic)	false
O32	CZ	ARG- 234	3.82	0	Ionic (Protein Cationic)	false
C4S	CG2	VAL- 235	4.01	0	Hydrophobic	false
C1S	CG	MET- 238	3.76	0	Hydrophobic	false
O12	O	HOH- 2027	2.8	159.79	H-Bond (Protein Donor)	false