scPDB - 1ri2 entry

Protein Data Bank Entry:

PDB ID : 1ri2

Resolution :2.700 Å

Experimental Method : X-ray

Deposition Date : 2003-11-16

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	mRNA cap guanine-N7 methyltransferase
ID:	MCES_ENCCU
AC:	Q8SR66
Organism:	Encephalitozoon cuniculi
Reign:	Eukaryota
TaxID:	284813
EC Number:	2.1.1.56

Chains:

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

Ligand binding site composition:

B-Factor:	66.866
Number of residues:	30
Including
Standard Amino Acids:	30
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.545	766.125

% Hydrophobic	% Polar
41.85	58.15
According to VolSite

Ligand :

HET Code:	GTG
Formula:	C21H27N10O18P3
Molecular weight:	800.417 g/mol
DrugBank ID:	DB03958
Buried Surface Area:	45.16 %
Polar Surface area:	447.71 Å2

Number of
H-Bond Acceptors:	23
H-Bond Donors:	8
Rings:	6
Aromatic rings:	2
Anionic atoms:	3
Cationic atoms:	1
Rule of Five Violation:	3
Rotatable Bonds:	12

Mass center Coordinates

X	Y	Z
16.3509	35.9063	91.3561

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
O3D	ND2	ASN- 50	2.77	163.98	H-Bond (Protein Donor)	false
O2A	NZ	LYS- 75	2.83	148.25	H-Bond (Protein Donor)	false
O2A	NZ	LYS- 75	2.83	0	Ionic (Protein Cationic)	false
C3D	CE1	PHE- 141	4.3	0	Hydrophobic	false
C2D	CZ	PHE- 141	4.31	0	Hydrophobic	false
O6A	NE2	HIS- 144	3.1	154.65	H-Bond (Protein Donor)	false
C1D	CD2	LEU- 216	3.67	0	Hydrophobic	false
N2A	OE1	GLU- 225	3.28	130.59	H-Bond (Ligand Donor)	false
N2A	OH	TYR- 284	3.4	137.25	H-Bond (Ligand Donor)	false
N3A	OH	TYR- 284	3.11	147.48	H-Bond (Ligand Donor)	false
C2D	CZ	TYR- 284	4.32	0	Hydrophobic	false