scPDB - 3bgv entry

Protein Data Bank Entry:

PDB ID : 3bgv

Resolution :2.300 Å

Experimental Method : X-ray

Deposition Date : 2007-11-27

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_HUMAN
AC:	O43148
Organism:	Homo sapiens
Reign:	Eukaryota
TaxID:	9606
EC Number:	2.1.1.56

Chains:

Chain Name:	Percentage of Residues within binding site
C	0 %
D	100 %

Ligand binding site composition:

B-Factor:	24.923
Number of residues:	36
Including
Standard Amino Acids:	32
Non Standard Amino Acids:	0
Water Molecules:	4
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.644	472.500

% Hydrophobic	% Polar
52.14	47.86
According to VolSite

Ligand :

HET Code:	SAH
Formula:	C14H20N6O5S
Molecular weight:	384.411 g/mol
DrugBank ID:	DB01752
Buried Surface Area:	57.54 %
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
122.949	88.1682	64.308

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
O	NZ	LYS- 16	2.87	159.23	H-Bond (Protein Donor)	false
O	NZ	LYS- 16	2.87	0	Ionic (Protein Cationic)	false
OXT	NZ	LYS- 16	3.66	0	Ionic (Protein Cationic)	false
N	O	GLY- 41	2.76	160.97	H-Bond (Ligand Donor)	false
O3'	OD2	ASP- 63	2.68	163	H-Bond (Ligand Donor)	false
O3'	OD1	ASP- 63	3.31	123.44	H-Bond (Ligand Donor)	false
O2'	OD1	ASP- 63	2.62	155.94	H-Bond (Ligand Donor)	false
N3	N	ILE- 64	3.26	150.45	H-Bond (Protein Donor)	false
N6	OD1	ASP- 97	3.15	141.43	H-Bond (Ligand Donor)	false
N1	N	SER- 98	3.06	150.26	H-Bond (Protein Donor)	false
N	O	GLN- 120	2.93	164.03	H-Bond (Ligand Donor)	false
CG	CB	PHE- 121	3.93	0	Hydrophobic	false
CG	CG2	VAL- 122	4.44	0	Hydrophobic	false
C4'	CG2	VAL- 122	3.85	0	Hydrophobic	false
C5'	CE1	TYR- 125	3.84	0	Hydrophobic	false
N	O	HOH- 327	2.95	147.94	H-Bond (Ligand Donor)	false