scPDB - 3grr entry

Protein Data Bank Entry:

PDB ID : 3grr

Resolution :1.800 Å

Experimental Method : X-ray

Deposition Date : 2009-03-26

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Probable ribosomal RNA small subunit methyltransferase A
ID:	RSMA_METJA
AC:	Q58435
Organism:	Methanocaldococcus jannaschii
Reign:	Archaea
TaxID:	243232
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	44.025
Number of residues:	34
Including
Standard Amino Acids:	32
Non Standard Amino Acids:	0
Water Molecules:	2
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.606	378.000

% Hydrophobic	% Polar
52.68	47.32
According to VolSite

Ligand :

HET Code:	SAH
Formula:	C14H20N6O5S
Molecular weight:	384.411 g/mol
DrugBank ID:	DB01752
Buried Surface Area:	73.14 %
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
20.9421	24.0062	14.2645

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
SD	CB	GLN- 10	3.94	0	Hydrophobic	false
C2'	CG	GLN- 10	3.77	0	Hydrophobic	false
SD	CD1	PHE- 12	3.61	0	Hydrophobic	false
C3'	CE1	PHE- 12	3.9	0	Hydrophobic	false
CB	CD1	PHE- 12	3.58	0	Hydrophobic	false
O	N	LEU- 13	2.81	147.49	H-Bond (Protein Donor)	false
N	OE2	GLU- 36	3.73	0	Ionic (Ligand Cationic)	false
O3'	N	GLY- 40	3.32	150.65	H-Bond (Protein Donor)	false
O3'	OE2	GLU- 59	3.39	120.53	H-Bond (Ligand Donor)	false
O3'	OE1	GLU- 59	2.74	157.39	H-Bond (Ligand Donor)	false
O2'	OE2	GLU- 59	2.53	161.56	H-Bond (Ligand Donor)	false
C1'	CG2	ILE- 60	4.36	0	Hydrophobic	false
N3	N	ILE- 60	3.35	138.75	H-Bond (Protein Donor)	false
N6	OD1	ASP- 84	2.84	155.01	H-Bond (Ligand Donor)	false
N1	N	ALA- 85	2.95	175.33	H-Bond (Protein Donor)	false
CG	CB	ASN- 101	4.15	0	Hydrophobic	false
OXT	ND2	ASN- 101	2.78	159.18	H-Bond (Protein Donor)	false
C1'	CG	PRO- 103	4.28	0	Hydrophobic	false
C5'	CG	PRO- 103	4.05	0	Hydrophobic	false