scPDB - 4fgz entry

Protein Data Bank Entry:

PDB ID : 4fgz

Resolution :1.990 Å

Experimental Method : X-ray

Deposition Date : 2012-06-05

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:	42.294
Number of residues:	41
Including
Standard Amino Acids:	37
Non Standard Amino Acids:	0
Water Molecules:	4
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.538	381.375

% Hydrophobic	% Polar
46.90	53.10
According to VolSite

Ligand :

HET Code:	SAH
Formula:	C14H20N6O5S
Molecular weight:	384.411 g/mol
DrugBank ID:	DB01752
Buried Surface Area:	77.08 %
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
52.2103	53.3817	19.9568

Binding mode :

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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
SD	CE1	TYR- 19	3.71	0	Hydrophobic	false
C5'	CZ	TYR- 19	3.97	0	Hydrophobic	false
C3'	CZ	TYR- 19	3.85	0	Hydrophobic	false
C2'	CE2	TYR- 19	4.04	0	Hydrophobic	false
SD	CD1	ILE- 36	3.76	0	Hydrophobic	false
CB	CG1	ILE- 36	3.51	0	Hydrophobic	false
OXT	N	ILE- 36	3	164.34	H-Bond (Protein Donor)	false
CG	CB	SER- 37	3.95	0	Hydrophobic	false
N	O	GLY- 63	2.81	154.99	H-Bond (Ligand Donor)	false
O3'	OD1	ASP- 85	3.25	123.13	H-Bond (Ligand Donor)	false
O3'	OD2	ASP- 85	2.68	176.41	H-Bond (Ligand Donor)	false
O2'	OD1	ASP- 85	2.64	156.9	H-Bond (Ligand Donor)	false
N3	N	ILE- 86	3.26	145.1	H-Bond (Protein Donor)	false
N6	OD1	ASP- 110	2.91	156.98	H-Bond (Ligand Donor)	false
N1	N	ILE- 111	3.08	176.2	H-Bond (Protein Donor)	false
N	O	ARG- 127	3.08	162.52	H-Bond (Ligand Donor)	false
C1'	CB	ALA- 129	4.42	0	Hydrophobic	false
C5'	CB	ALA- 129	3.9	0	Hydrophobic	false
OXT	O	HOH- 406	2.55	179.98	H-Bond (Protein Donor)	false