scPDB - 4n48 entry

Protein Data Bank Entry:

PDB ID : 4n48

Resolution :2.700 Å

Experimental Method : X-ray

Deposition Date : 2013-10-08

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Cap-specific mRNA (nucleoside-2'-O-)-methyltransferase 1
ID:	CMTR1_HUMAN
AC:	Q8N1G2
Organism:	Homo sapiens
Reign:	Eukaryota
TaxID:	9606
EC Number:	2.1.1.57

Chains:

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

Ligand binding site composition:

B-Factor:	19.902
Number of residues:	38
Including
Standard Amino Acids:	36
Non Standard Amino Acids:	0
Water Molecules:	2
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.526	729.000

% Hydrophobic	% Polar
37.04	62.96
According to VolSite

Ligand :

HET Code:	SAM
Formula:	C15H23N6O5S
Molecular weight:	399.445 g/mol
DrugBank ID:	DB00118
Buried Surface Area:	71.23 %
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
50.0725	-3.27233	-13.8546

Binding mode :

What is Poseview ?

2D View
3D View

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	ND2	ASN- 234	3.03	161.57	H-Bond (Protein Donor)	false
CB	CB	ALA- 236	4.03	0	Hydrophobic	false
C1'	CB	CYS- 277	4.13	0	Hydrophobic	false
O3'	O	GLY- 279	2.98	148.88	H-Bond (Ligand Donor)	false
O	N	GLY- 281	3.12	146.5	H-Bond (Protein Donor)	false
O	N	GLY- 282	2.71	156.86	H-Bond (Protein Donor)	false
OXT	N	PHE- 283	2.74	146.53	H-Bond (Protein Donor)	false
N3	N	LEU- 302	3.36	132.22	H-Bond (Protein Donor)	false
C3'	CB	ASN- 306	4.38	0	Hydrophobic	false
N6	OD1	ASP- 335	2.9	143.35	H-Bond (Ligand Donor)	false
N1	N	ILE- 336	2.99	163.39	H-Bond (Protein Donor)	false
N	OD2	ASP- 364	2.92	166.58	H-Bond (Ligand Donor)	false
N	OD2	ASP- 364	2.92	0	Ionic (Ligand Cationic)	false
CG	CB	ASP- 364	3.85	0	Hydrophobic	false
O4'	N	GLY- 366	3.39	162.47	H-Bond (Protein Donor)	false