scPDB - 1fpq entry

Protein Data Bank Entry:

PDB ID : 1fpq

Resolution :2.000 Å

Experimental Method : X-ray

Deposition Date : 2000-08-31

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Isoliquiritigenin 2'-O-methyltransferase
ID:	CHOMT_MEDSA
AC:	P93324
Organism:	Medicago sativa
Reign:	Eukaryota
TaxID:	3879
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	32.977
Number of residues:	27
Including
Standard Amino Acids:	25
Non Standard Amino Acids:	0
Water Molecules:	2
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.589	685.125

% Hydrophobic	% Polar
71.43	28.57
According to VolSite

Ligand :

HET Code:	SAM
Formula:	C15H23N6O5S
Molecular weight:	399.445 g/mol
DrugBank ID:	DB00118
Buried Surface Area:	50.94 %
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
17.4141	-18.1423	16.1504

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
O2'	OD1	ASP- 240	2.65	175.64	H-Bond (Ligand Donor)	false
C2'	CD1	LEU- 241	4.29	0	Hydrophobic	false
N6	OD1	ASP- 260	2.77	156.9	H-Bond (Ligand Donor)	false
N1	N	MET- 261	2.89	178.69	H-Bond (Protein Donor)	false
CG	CB	ALA- 275	3.58	0	Hydrophobic	false
C5'	CG2	VAL- 276	4.25	0	Hydrophobic	false
N	O	HOH- 1749	3.35	151.24	H-Bond (Ligand Donor)	false