scPDB - 3gu3 entry

Protein Data Bank Entry:

PDB ID : 3gu3

Resolution :2.300 Å

Experimental Method : X-ray

Deposition Date : 2009-03-28

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Methyltransferase
ID:	Q81E32_BACCR
AC:	Q81E32
Organism:	Bacillus cereus
Reign:	Bacteria
TaxID:	226900
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	30.170
Number of residues:	31
Including
Standard Amino Acids:	28
Non Standard Amino Acids:	0
Water Molecules:	3
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.663	472.500

% Hydrophobic	% Polar
38.57	61.43
According to VolSite

Ligand :

HET Code:	SAH
Formula:	C14H20N6O5S
Molecular weight:	384.411 g/mol
DrugBank ID:	DB01752
Buried Surface Area:	53.51 %
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
51.7028	34.2229	10.8996

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
N	O	GLY- 47	3.2	142.75	H-Bond (Ligand Donor)	false
O3'	OD2	ASP- 71	3	174.67	H-Bond (Ligand Donor)	false
O2'	OD1	ASP- 71	2.63	132.34	H-Bond (Ligand Donor)	false
O2'	OD2	ASP- 71	3.27	158.45	H-Bond (Ligand Donor)	false
N6	OD2	ASP- 97	2.61	143.37	H-Bond (Ligand Donor)	false
N1	N	ALA- 98	2.92	171.22	H-Bond (Protein Donor)	false
N	O	HIS- 113	3.17	144.6	H-Bond (Ligand Donor)	false
O	ND1	HIS- 113	2.75	131.74	H-Bond (Protein Donor)	false
C5'	CD2	PHE- 115	4.39	0	Hydrophobic	false
N	O	HOH- 384	2.54	140.42	H-Bond (Ligand Donor)	false
N	O	HOH- 386	3.08	123.36	H-Bond (Ligand Donor)	false
OXT	O	HOH- 395	2.82	169.14	H-Bond (Protein Donor)	false