scPDB - 1g3m entry

Protein Data Bank Entry:

PDB ID : 1g3m

Resolution :1.700 Å

Experimental Method : X-ray

Deposition Date : 2000-10-24

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Estrogen sulfotransferase
ID:	ST1E1_HUMAN
AC:	P49888
Organism:	Homo sapiens
Reign:	Eukaryota
TaxID:	9606
EC Number:	2.8.2.4

Chains:

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

Ligand binding site composition:

B-Factor:	17.040
Number of residues:	31
Including
Standard Amino Acids:	29
Non Standard Amino Acids:	1
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.254	681.750

% Hydrophobic	% Polar
61.88	38.12
According to VolSite

Ligand :

HET Code:	PCQ
Formula:	C12H4Cl4O2
Molecular weight:	321.971 g/mol
DrugBank ID:	DB03346
Buried Surface Area:	60.84 %
Polar Surface area:	46.12 Å2

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

Mass center Coordinates

X	Y	Z
-9.23022	-13.0668	31.3013

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
CL1	CE1	TYR- 20	4.03	0	Hydrophobic	false
CL4	CD2	TYR- 20	3.38	0	Hydrophobic	false
CL4	CE2	PHE- 23	3.78	0	Hydrophobic	false
CL1	CG	PRO- 46	3.78	0	Hydrophobic	false
CL1	CZ	PHE- 80	4.27	0	Hydrophobic	false
O1	NZ	LYS- 105	3.06	171.19	H-Bond (Protein Donor)	false
O1	NE2	HIS- 107	2.76	162.9	H-Bond (Protein Donor)	false
CL1	CE2	PHE- 141	4.35	0	Hydrophobic	false
CL2	CZ	PHE- 141	4.48	0	Hydrophobic	false
C2'	CG1	VAL- 145	3.34	0	Hydrophobic	false
C3'	CG1	VAL- 145	3.47	0	Hydrophobic	false
CL3	CB	ALA- 146	4.5	0	Hydrophobic	false
CL1	CE1	TYR- 168	3.93	0	Hydrophobic	false
CL2	CE2	TYR- 239	3.78	0	Hydrophobic	false
CL3	CG2	ILE- 246	3.26	0	Hydrophobic	false
CL2	CE	MET- 247	4.15	0	Hydrophobic	false
C6	CE	MET- 247	4.21	0	Hydrophobic	false
CL2	CE1	PHE- 254	4.33	0	Hydrophobic	false