scPDB - 4ifb entry

Protein Data Bank Entry:

PDB ID : 4ifb

Resolution :2.300 Å

Experimental Method : X-ray

Deposition Date : 2012-12-14

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Bile salt sulfotransferase
ID:	ST2A1_HUMAN
AC:	Q06520
Organism:	Homo sapiens
Reign:	Eukaryota
TaxID:	9606
EC Number:	2.8.2.14

Chains:

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

Ligand binding site composition:

B-Factor:	27.097
Number of residues:	40
Including
Standard Amino Acids:	40
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.351	347.625

% Hydrophobic	% Polar
50.49	49.51
According to VolSite

Ligand :

HET Code:	PPS
Formula:	C10H11N5O13P2S
Molecular weight:	503.233 g/mol
DrugBank ID:	DB02902
Buried Surface Area:	78.15 %
Polar Surface area:	315.29 Å2

Number of
H-Bond Acceptors:	17
H-Bond Donors:	2
Rings:	3
Aromatic rings:	2
Anionic atoms:	4
Cationic atoms:	0
Rule of Five Violation:	2
Rotatable Bonds:	8

Mass center Coordinates

X	Y	Z
-11.3901	-15.3538	54.7705

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
OS1	NZ	LYS- 44	3.32	139.52	H-Bond (Protein Donor)	false
OS2	N	LYS- 44	3.02	147.32	H-Bond (Protein Donor)	false
O6P	NZ	LYS- 44	3.16	150.66	H-Bond (Protein Donor)	false
O5P	N	LYS- 44	3.32	120.55	H-Bond (Protein Donor)	false
OS1	NZ	LYS- 44	3.32	0	Ionic (Protein Cationic)	false
O5P	N	GLY- 46	2.94	149.9	H-Bond (Protein Donor)	false
O5'	N	GLY- 46	3.39	128.79	H-Bond (Protein Donor)	false
O5P	OG1	THR- 47	2.58	171.16	H-Bond (Protein Donor)	false
O5P	N	THR- 47	2.68	165.33	H-Bond (Protein Donor)	false
O4P	ND2	ASN- 48	2.72	160.37	H-Bond (Protein Donor)	false
O4P	N	ASN- 48	2.9	172.4	H-Bond (Protein Donor)	false
DuAr	DuAr	TRP- 49	3.74	0	Aromatic Face/Face	false
O3'	NH1	ARG- 121	3.11	148.92	H-Bond (Protein Donor)	false
O3P	NH1	ARG- 121	3.2	129.45	H-Bond (Protein Donor)	false
O3P	NH2	ARG- 121	2.75	147.99	H-Bond (Protein Donor)	false
O3P	CZ	ARG- 121	3.37	0	Ionic (Protein Cationic)	false
O1P	OG	SER- 129	2.62	166.71	H-Bond (Protein Donor)	false
C1'	CE1	TYR- 184	4.11	0	Hydrophobic	false
N3	OH	TYR- 184	2.84	129.63	H-Bond (Protein Donor)	false
N6	O	SER- 218	2.87	128	H-Bond (Ligand Donor)	false
C5'	CD1	LEU- 245	4.31	0	Hydrophobic	false
O2'	N	ARG- 247	3.21	142.85	H-Bond (Protein Donor)	false
O1P	NH2	ARG- 247	3.48	136.2	H-Bond (Protein Donor)	false
O1P	NE	ARG- 247	2.97	167.98	H-Bond (Protein Donor)	false
O3P	NH2	ARG- 247	3.15	148.7	H-Bond (Protein Donor)	false
O1P	CZ	ARG- 247	3.68	0	Ionic (Protein Cationic)	false
O2P	N	LYS- 248	2.91	147.89	H-Bond (Protein Donor)	false
O2P	N	GLY- 249	2.74	165.04	H-Bond (Protein Donor)	false