scPDB - 3cjq entry

Protein Data Bank Entry:

PDB ID : 3cjq

Resolution :2.700 Å

Experimental Method : X-ray

Deposition Date : 2008-03-13

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Ribosomal protein L11 methyltransferase
ID:	PRMA_THET8
AC:	Q84BQ9
Organism:	Thermus thermophilus
Reign:	Bacteria
TaxID:	300852
EC Number:	2.1.1

Chains:

Chain Name:	Percentage of Residues within binding site
A	92 %
B	8 %

Ligand binding site composition:

B-Factor:	47.353
Number of residues:	42
Including
Standard Amino Acids:	37
Non Standard Amino Acids:	2
Water Molecules:	3
Cofactors:
Metals:	IOD

Cavity properties

Ligandability	Volume (Å3)
1.098	556.875

% Hydrophobic	% Polar
56.36	43.64
According to VolSite

Ligand :

HET Code:	SAH
Formula:	C14H20N6O5S
Molecular weight:	384.411 g/mol
DrugBank ID:	DB01752
Buried Surface Area:	68.79 %
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
16.9906	25.1187	-47.7156

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	CG	LYS- 2	3.96	0	Hydrophobic	false
C3'	CD	LYS- 2	3.85	0	Hydrophobic	false
SD	CD1	PHE- 99	3.52	0	Hydrophobic	false
CG	CD1	PHE- 99	3.88	0	Hydrophobic	false
OXT	OG1	THR- 107	2.61	167.63	H-Bond (Protein Donor)	false
N	O	GLY- 128	2.75	157.94	H-Bond (Ligand Donor)	false
O3'	OD1	ASP- 149	2.86	170.98	H-Bond (Ligand Donor)	false
O2'	OD1	ASP- 149	3.37	134.09	H-Bond (Ligand Donor)	false
O2'	OD2	ASP- 149	2.57	155.81	H-Bond (Ligand Donor)	false
N1	OG	SER- 175	2.62	167.97	H-Bond (Protein Donor)	false
CG	CB	ASN- 191	4.06	0	Hydrophobic	false
O	ND2	ASN- 191	2.9	151.02	H-Bond (Protein Donor)	false
OXT	ND2	ASN- 191	3.46	128.16	H-Bond (Protein Donor)	false
C5'	CD2	LEU- 192	4.33	0	Hydrophobic	false
N	O	HOH- 368	2.84	158.51	H-Bond (Ligand Donor)	false