scPDB - 3ou6 entry

Protein Data Bank Entry:

PDB ID : 3ou6

Resolution :2.300 Å

Experimental Method : X-ray

Deposition Date : 2010-09-14

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	SAM-dependent methyltransferase
ID:	D7PC21_9ACTN
AC:	D7PC21
Organism:	Streptomyces luridus
Reign:	Bacteria
TaxID:	67320
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	28.653
Number of residues:	43
Including
Standard Amino Acids:	39
Non Standard Amino Acids:	0
Water Molecules:	4
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.106	442.125

% Hydrophobic	% Polar
65.65	34.35
According to VolSite

Ligand :

HET Code:	SAM
Formula:	C15H23N6O5S
Molecular weight:	399.445 g/mol
DrugBank ID:	DB00118
Buried Surface Area:	74.55 %
Polar Surface area:	189.77 Å2

Number of
H-Bond Acceptors:	9
H-Bond Donors:	4
Rings:	3
Aromatic rings:	2
Anionic atoms:	1
Cationic atoms:	2
Rule of Five Violation:	1
Rotatable Bonds:	7

Mass center Coordinates

X	Y	Z
-18.7606	52.9608	4.31248

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
C5'	CZ	TYR- 15	3.64	0	Hydrophobic	false
C2'	CB	TYR- 15	3.3	0	Hydrophobic	false
CE	CE1	TYR- 15	3.25	0	Hydrophobic	false
C3'	CG	TYR- 15	3.64	0	Hydrophobic	false
CE	CE1	TYR- 22	3.81	0	Hydrophobic	false
CG	CZ	TYR- 22	3.5	0	Hydrophobic	false
CE	CG2	VAL- 27	4.42	0	Hydrophobic	false
C4'	CB	ALA- 54	3.95	0	Hydrophobic	false
C1'	CB	ALA- 54	4.15	0	Hydrophobic	false
O3'	OD2	ASP- 75	2.69	156.93	H-Bond (Ligand Donor)	false
O3'	OD1	ASP- 75	3.49	120.78	H-Bond (Ligand Donor)	false
O2'	OD2	ASP- 75	3.48	157.32	H-Bond (Ligand Donor)	false
O2'	OD1	ASP- 75	2.55	143.7	H-Bond (Ligand Donor)	false
N3	N	GLY- 76	2.92	132.5	H-Bond (Protein Donor)	false
C3'	CE	MET- 80	4.18	0	Hydrophobic	false
N6	OD1	ASP- 98	3.2	163.51	H-Bond (Ligand Donor)	false
N1	N	LEU- 99	2.95	166.63	H-Bond (Protein Donor)	false
C1'	CZ3	TRP- 116	4.29	0	Hydrophobic	false
N	O	HOH- 253	3.35	166.29	H-Bond (Ligand Donor)	false
N	O	HOH- 272	2.56	148.7	H-Bond (Ligand Donor)	false