scPDB - 2eg5 entry

Protein Data Bank Entry:

PDB ID : 2eg5

Resolution :2.200 Å

Experimental Method : X-ray

Deposition Date : 2007-02-28

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	7-methylxanthosine synthase 1
ID:	XMT1_COFCA
AC:	A4GE69
Organism:	Coffea canephora
Reign:	Eukaryota
TaxID:	49390
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	45.211
Number of residues:	39
Including
Standard Amino Acids:	36
Non Standard Amino Acids:	1
Water Molecules:	2
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.323	1012.500

% Hydrophobic	% Polar
52.67	47.33
According to VolSite

Ligand :

HET Code:	SAH
Formula:	C14H20N6O5S
Molecular weight:	384.411 g/mol
DrugBank ID:	DB01752
Buried Surface Area:	66 %
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
10.5087	56.9477	49.6379

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
SD	CZ	TYR- 18	4.25	0	Hydrophobic	false
N	O	GLY- 61	2.82	165.81	H-Bond (Ligand Donor)	false
CG	CB	ALA- 63	3.74	0	Hydrophobic	false
O3'	OD2	ASP- 101	2.58	160.59	H-Bond (Ligand Donor)	false
O2'	OD1	ASP- 101	2.72	169.83	H-Bond (Ligand Donor)	false
N6	OG	SER- 140	2.66	151.74	H-Bond (Ligand Donor)	false
N1	N	PHE- 141	2.56	157.16	H-Bond (Protein Donor)	false
DuAr	DuAr	PHE- 141	3.59	0	Aromatic Face/Face	false
N	O	CYS- 157	2.8	156.82	H-Bond (Ligand Donor)	false
CB	CB	TYR- 158	3.92	0	Hydrophobic	false
C1'	SG	CYS- 159	4.24	0	Hydrophobic	false
CG	SG	CYS- 159	4.12	0	Hydrophobic	false
C4'	SG	CYS- 159	3.49	0	Hydrophobic	false
N	O	HOH- 3573	3	167.98	H-Bond (Ligand Donor)	false