scPDB - 4jvm entry

Protein Data Bank Entry:

PDB ID : 4jvm

Resolution :1.990 Å

Experimental Method : X-ray

Deposition Date : 2013-03-25

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
B	100 %

Ligand binding site composition:

B-Factor:	14.221
Number of residues:	34
Including
Standard Amino Acids:	31
Non Standard Amino Acids:	1
Water Molecules:	2
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.321	1161.000

% Hydrophobic	% Polar
59.30	40.70
According to VolSite

Ligand :

HET Code:	XDI
Formula:	C15H10Br4O2
Molecular weight:	541.855 g/mol
DrugBank ID:	-
Buried Surface Area:	55.61 %
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:	2
Rotatable Bonds:	2

Mass center Coordinates

X	Y	Z
30.4356	3.24657	2.69567

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
BRAH	CE2	TYR- 20	4.03	0	Hydrophobic	false
BRAF	CB	PHE- 75	3.68	0	Hydrophobic	false
BRAF	CB	PHE- 80	3.84	0	Hydrophobic	false
BRAH	CZ	PHE- 80	4.03	0	Hydrophobic	false
CAR	CE2	PHE- 80	3.47	0	Hydrophobic	false
CAM	SG	CYS- 83	4.37	0	Hydrophobic	false
CAP	SG	CYS- 83	3.87	0	Hydrophobic	false
CAJ	SG	CYS- 83	3.91	0	Hydrophobic	false
BRAE	CD1	LEU- 88	4.13	0	Hydrophobic	false
BRAF	CE	MET- 89	4.01	0	Hydrophobic	false
CAM	CG	MET- 89	3.76	0	Hydrophobic	false
OAD	NZ	LYS- 105	3.32	143.05	H-Bond (Protein Donor)	false
OAD	NE2	HIS- 107	2.84	161.56	H-Bond (Protein Donor)	false
BRAH	CE2	PHE- 141	4.28	0	Hydrophobic	false
CAA	CG1	VAL- 145	3.64	0	Hydrophobic	false
BRAH	CE2	TYR- 168	4.16	0	Hydrophobic	false
BRAG	CZ	TYR- 239	3.46	0	Hydrophobic	false
BRAE	CD2	LEU- 242	4.4	0	Hydrophobic	false
BRAE	CD1	ILE- 246	3.88	0	Hydrophobic	false
CAI	CG2	ILE- 246	4.13	0	Hydrophobic	false
CAA	CE	MET- 247	3.81	0	Hydrophobic	false
BRAG	CE1	PHE- 254	3.79	0	Hydrophobic	false