scPDB - 2gs9 entry

Protein Data Bank Entry:

PDB ID : 2gs9

Resolution :2.600 Å

Experimental Method : X-ray

Deposition Date : 2006-04-25

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Uncharacterized protein
ID:	Q5SL11_THET8
AC:	Q5SL11
Organism:	Thermus thermophilus
Reign:	Bacteria
TaxID:	300852
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	41.032
Number of residues:	37
Including
Standard Amino Acids:	35
Non Standard Amino Acids:	0
Water Molecules:	2
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.233	914.625

% Hydrophobic	% Polar
51.29	48.71
According to VolSite

Ligand :

HET Code:	SAH
Formula:	C14H20N6O5S
Molecular weight:	384.411 g/mol
DrugBank ID:	DB01752
Buried Surface Area:	74.09 %
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
64.3897	9.218	17.2677

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	CE2	PHE- 4	3.62	0	Hydrophobic	false
C2'	CE1	PHE- 4	3.7	0	Hydrophobic	false
C3'	CZ	PHE- 4	3.69	0	Hydrophobic	false
SD	CZ	TYR- 11	4.2	0	Hydrophobic	false
CG	CZ	TYR- 11	4.38	0	Hydrophobic	false
N	OE2	GLU- 43	2.76	0	Ionic (Ligand Cationic)	false
N	O	GLY- 45	2.92	158.21	H-Bond (Ligand Donor)	false
OXT	NE1	TRP- 51	3.32	132.57	H-Bond (Protein Donor)	false
O3'	OE1	GLU- 64	2.97	171.01	H-Bond (Ligand Donor)	false
O2'	OE2	GLU- 64	2.68	153.48	H-Bond (Ligand Donor)	false
C1'	CG	PRO- 65	4.4	0	Hydrophobic	false
C3'	CE	MET- 69	4.29	0	Hydrophobic	false
N1	N	GLY- 87	2.81	167.07	H-Bond (Protein Donor)	false
N6	OE1	GLU- 88	2.82	177.42	H-Bond (Ligand Donor)	false
N6	OE2	GLU- 88	3.14	121.89	H-Bond (Ligand Donor)	false
N	O	PHE- 103	3.2	155.04	H-Bond (Ligand Donor)	false
C1'	CG2	THR- 105	4.42	0	Hydrophobic	false
C5'	CD2	PHE- 108	3.84	0	Hydrophobic	false