scPDB - 4mub entry

Protein Data Bank Entry:

PDB ID : 4mub

Resolution :1.750 Å

Experimental Method : X-ray

Deposition Date : 2013-09-21

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Sulfotransferase oxamniquine resistance protein
ID:	G4VLE5_SCHMA
AC:	G4VLE5
Organism:	Schistosoma mansoni
Reign:	Eukaryota
TaxID:	6183
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	20.976
Number of residues:	36
Including
Standard Amino Acids:	33
Non Standard Amino Acids:	1
Water Molecules:	2
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.987	604.125

% Hydrophobic	% Polar
60.34	39.66
According to VolSite

Ligand :

HET Code:	OAQ
Formula:	C14H22N3O3
Molecular weight:	280.343 g/mol
DrugBank ID:	-
Buried Surface Area:	69.25 %
Polar Surface area:	94.69 Å2

Number of
H-Bond Acceptors:	4
H-Bond Donors:	3
Rings:	2
Aromatic rings:	1
Anionic atoms:	1
Cationic atoms:	2
Rule of Five Violation:	0
Rotatable Bonds:	5

Mass center Coordinates

X	Y	Z
109.921	8.51555	15.2515

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
C10	CB	PRO- 16	3.79	0	Hydrophobic	false
C10	CB	MET- 38	3.84	0	Hydrophobic	false
C2	CG	MET- 38	3.95	0	Hydrophobic	false
C9	CE1	PHE- 39	3.42	0	Hydrophobic	false
C9	CD1	ILE- 42	4.32	0	Hydrophobic	false
C6	CD1	ILE- 42	4.25	0	Hydrophobic	false
O3	OD1	ASP- 91	3.22	132.56	H-Bond (Ligand Donor)	false
C8	CG1	VAL- 127	4.07	0	Hydrophobic	false
C4	CG2	VAL- 128	4.24	0	Hydrophobic	false
C2	CG2	VAL- 128	3.88	0	Hydrophobic	false
C13	CG2	ILE- 140	4.21	0	Hydrophobic	false
N3	OD2	ASP- 144	3.99	0	Ionic (Ligand Cationic)	false
N3	OD1	ASP- 144	2.67	0	Ionic (Ligand Cationic)	false
N3	OD1	ASP- 144	2.67	130.82	H-Bond (Ligand Donor)	false
O1	OG1	THR- 157	2.52	174.64	H-Bond (Protein Donor)	false
C12	SD	MET- 233	4.32	0	Hydrophobic	false
C8	SD	MET- 233	3.75	0	Hydrophobic	false
C12	CD2	LEU- 236	4.34	0	Hydrophobic	false
C13	CG2	THR- 237	3.94	0	Hydrophobic	false
O3	O	HOH- 438	2.62	179.96	H-Bond (Protein Donor)	false