scPDB - 4jwf entry

Protein Data Bank Entry:

PDB ID : 4jwf

Resolution :2.400 Å

Experimental Method : X-ray

Deposition Date : 2013-03-27

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	tRNA (guanine(9)-N1)-methyltransferase
ID:	TRM10_SCHPO
AC:	O14214
Organism:	Schizosaccharomyces pombe
Reign:	Eukaryota
TaxID:	284812
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	16.451
Number of residues:	37
Including
Standard Amino Acids:	35
Non Standard Amino Acids:	0
Water Molecules:	2
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.777	455.625

% Hydrophobic	% Polar
38.52	61.48
According to VolSite

Ligand :

HET Code:	SAH
Formula:	C14H20N6O5S
Molecular weight:	384.411 g/mol
DrugBank ID:	DB01752
Buried Surface Area:	71.24 %
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
52.1692	-0.272923	-37.7237

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
O2'	O	LEU- 183	2.61	158.73	H-Bond (Ligand Donor)	false
C4'	CG2	ILE- 202	3.77	0	Hydrophobic	false
C1'	CG2	ILE- 202	4.01	0	Hydrophobic	false
O2'	N	GLY- 203	3.02	170.26	H-Bond (Protein Donor)	false
CB	CG2	ILE- 205	3.44	0	Hydrophobic	false
C5'	CG2	ILE- 205	4.49	0	Hydrophobic	false
N	OD1	ASP- 207	3.69	0	Ionic (Ligand Cationic)	false
N	OD2	ASP- 207	2.95	0	Ionic (Ligand Cationic)	false
N	OD2	ASP- 207	2.95	163.89	H-Bond (Ligand Donor)	false
N	OD1	ASN- 209	2.82	137.05	H-Bond (Ligand Donor)	false
N	O	TYR- 211	3.01	146.47	H-Bond (Ligand Donor)	false
O	N	CYS- 215	3.17	173.58	H-Bond (Protein Donor)	false
N1	N	LEU- 229	2.94	166.98	H-Bond (Protein Donor)	false
C5'	CG2	VAL- 245	4.34	0	Hydrophobic	false
C1'	CG2	VAL- 248	3.75	0	Hydrophobic	false
O	O	HOH- 424	2.77	179.99	H-Bond (Protein Donor)	false
N6	O	HOH- 434	2.57	161.38	H-Bond (Ligand Donor)	false