scPDB - 4ce0 entry

Protein Data Bank Entry:

PDB ID : 4ce0

Resolution :2.000 Å

Experimental Method : X-ray

Deposition Date : 2013-11-08

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Probable O-methyltransferase
ID:	Q9ALM9_9PSEU
AC:	Q9ALM9
Organism:	Saccharopolyspora spinosa
Reign:	Bacteria
TaxID:	60894
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	31.706
Number of residues:	44
Including
Standard Amino Acids:	41
Non Standard Amino Acids:	1
Water Molecules:	2
Cofactors:
Metals:	MG

Cavity properties

Ligandability	Volume (Å3)
0.972	627.750

% Hydrophobic	% Polar
58.06	41.94
According to VolSite

Ligand :

HET Code:	SAH
Formula:	C14H20N6O5S
Molecular weight:	384.411 g/mol
DrugBank ID:	DB01752
Buried Surface Area:	78.15 %
Polar Surface area:	212.38 Å2

Number of
H-Bond Acceptors:	10
H-Bond Donors:	4
Rings:	3
Aromatic rings:	2
Anionic atoms:	1
Cationic atoms:	1
Rule of Five Violation:	1
Rotatable Bonds:	7

Mass center Coordinates

X	Y	Z
36.088	52.824	16.9791

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
OXT	OG1	THR- 53	2.62	161.71	H-Bond (Protein Donor)	false
CA	CG	MET- 54	3.54	0	Hydrophobic	false
CB	CE	MET- 54	4.06	0	Hydrophobic	false
SD	CE	MET- 54	3.9	0	Hydrophobic	false
CA	CG2	ILE- 55	4.13	0	Hydrophobic	false
CA	CB	TRP- 85	3.96	0	Hydrophobic	false
SD	CB	TRP- 85	3.82	0	Hydrophobic	false
O3'	N	TRP- 85	3.06	133.54	H-Bond (Protein Donor)	false
O3'	OD2	ASP- 111	2.72	175.1	H-Bond (Ligand Donor)	false
O2'	OD1	ASP- 111	2.82	149.55	H-Bond (Ligand Donor)	false
N3	N	SER- 112	2.96	133.44	H-Bond (Protein Donor)	false
C5'	SD	MET- 116	4.18	0	Hydrophobic	false
C2'	SD	MET- 116	3.89	0	Hydrophobic	false
N1	N	PHE- 167	3.02	162.21	H-Bond (Protein Donor)	false
DuAr	DuAr	PHE- 167	3.46	0	Aromatic Face/Face	false
CG	CB	ASP- 185	4.15	0	Hydrophobic	false
N7	OG	SER- 191	2.77	152.74	H-Bond (Protein Donor)	false
N6	OG	SER- 191	3.26	144.92	H-Bond (Ligand Donor)	false
O2'	O	HOH- 2061	3.13	156.97	H-Bond (Protein Donor)	false