scPDB - 4r6x entry

Protein Data Bank Entry:

PDB ID : 4r6x

Resolution :2.550 Å

Experimental Method : X-ray

Deposition Date : 2014-08-26

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Phosphoethanolamine N-methyltransferase
ID:	Q6T755_PLAFA
AC:	Q6T755
Organism:	Plasmodium falciparum
Reign:	Eukaryota
TaxID:	5833
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	20.231
Number of residues:	39
Including
Standard Amino Acids:	37
Non Standard Amino Acids:	1
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.692	486.000

% Hydrophobic	% Polar
47.22	52.78
According to VolSite

Ligand :

HET Code:	SAH
Formula:	C14H20N6O5S
Molecular weight:	384.411 g/mol
DrugBank ID:	DB01752
Buried Surface Area:	75.64 %
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
53.3629	25.0212	13.4755

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- 19	3.91	0	Hydrophobic	false
C3'	CE2	TYR- 19	3.86	0	Hydrophobic	false
SD	CB	ILE- 36	3.87	0	Hydrophobic	false
CG	CB	ILE- 36	3.93	0	Hydrophobic	false
OXT	N	ILE- 36	3	171.92	H-Bond (Protein Donor)	false
O3'	OD2	ASP- 85	2.64	169.46	H-Bond (Ligand Donor)	false
O2'	OD2	ASP- 85	3.05	163.33	H-Bond (Ligand Donor)	false
C2'	CG2	ILE- 86	4.44	0	Hydrophobic	false
N3	N	ILE- 86	3.23	140.49	H-Bond (Protein Donor)	false
N6	OD1	ASP- 110	2.77	150.2	H-Bond (Ligand Donor)	false
N1	N	ILE- 111	3.1	158.27	H-Bond (Protein Donor)	false
N	O	ARG- 127	3.29	176.45	H-Bond (Ligand Donor)	false
C1'	CB	ALA- 129	4.26	0	Hydrophobic	false
C4'	CB	ALA- 129	4.14	0	Hydrophobic	false
OXT	O	HOH- 604	2.87	148.31	H-Bond (Protein Donor)	false