scPDB - 4qen entry

Protein Data Bank Entry:

PDB ID : 4qen

Resolution :2.000 Å

Experimental Method : X-ray

Deposition Date : 2014-05-17

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Histone-lysine N-methyltransferase, H3 lysine-9 specific SUVH4
ID:	SUVH4_ARATH
AC:	Q8GZB6
Organism:	Arabidopsis thaliana
Reign:	Eukaryota
TaxID:	3702
EC Number:	2.1.1.43

Chains:

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

Ligand binding site composition:

B-Factor:	42.862
Number of residues:	33
Including
Standard Amino Acids:	30
Non Standard Amino Acids:	1
Water Molecules:	2
Cofactors:
Metals:	ZN

Cavity properties

Ligandability	Volume (Å3)
1.050	975.375

% Hydrophobic	% Polar
35.64	64.36
According to VolSite

Ligand :

HET Code:	SAH
Formula:	C14H20N6O5S
Molecular weight:	384.411 g/mol
DrugBank ID:	DB01752
Buried Surface Area:	69.96 %
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
12.434	9.12073	38.9981

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	LYS- 456	2.56	130.57	H-Bond (Ligand Donor)	false
N	O	TRP- 458	2.78	140.62	H-Bond (Ligand Donor)	false
OXT	N	TRP- 458	2.55	143.2	H-Bond (Protein Donor)	false
C4'	CB	GLU- 492	4.26	0	Hydrophobic	false
SD	CE1	TYR- 493	3.52	0	Hydrophobic	false
CB	CE1	TYR- 493	4.1	0	Hydrophobic	false
O	OH	TYR- 493	2.65	169.65	H-Bond (Protein Donor)	false
N	OD1	ASN- 551	2.67	154.85	H-Bond (Ligand Donor)	false
N7	N	HIS- 552	2.99	158.89	H-Bond (Protein Donor)	false
N6	O	HIS- 552	2.79	149.49	H-Bond (Ligand Donor)	false
C5'	CE2	TYR- 593	3.8	0	Hydrophobic	false
C3'	CE2	TYR- 593	4.44	0	Hydrophobic	false
C2'	CD1	LEU- 610	4.24	0	Hydrophobic	false
N1	N	TYR- 613	2.88	161.96	H-Bond (Protein Donor)	false
C2'	CD2	LEU- 623	4.22	0	Hydrophobic	false