scPDB - 2gf6 entry

Protein Data Bank Entry:

PDB ID : 2gf6

Resolution :1.910 Å

Experimental Method : X-ray

Deposition Date : 2006-03-21

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:	Q97WD2_SULSO
AC:	Q97WD2
Organism:	Sulfolobus solfataricus
Reign:	Archaea
TaxID:	273057
EC Number:	/

Chains:

Chain Name:	Percentage of Residues within binding site
A	45 %
B	55 %

Ligand binding site composition:

B-Factor:	31.061
Number of residues:	33
Including
Standard Amino Acids:	31
Non Standard Amino Acids:	0
Water Molecules:	2
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.008	519.750

% Hydrophobic	% Polar
46.75	53.25
According to VolSite

Ligand :

HET Code:	COA
Formula:	C21H32N7O16P3S
Molecular weight:	763.502 g/mol
DrugBank ID:	DB01992
Buried Surface Area:	44.59 %
Polar Surface area:	426.11 Å2

Number of
H-Bond Acceptors:	21
H-Bond Donors:	6
Rings:	3
Aromatic rings:	2
Anionic atoms:	4
Cationic atoms:	0
Rule of Five Violation:	3
Rotatable Bonds:	18

Mass center Coordinates

X	Y	Z
-4.13244	40.5152	28.8068

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
S1P	CB	TYR- 25	4.39	0	Hydrophobic	false
C2P	CE2	TYR- 28	3.71	0	Hydrophobic	false
C6P	CG2	VAL- 58	3.99	0	Hydrophobic	false
N4P	O	ILE- 59	2.9	120.47	H-Bond (Ligand Donor)	false
S1P	CB	ILE- 59	4.5	0	Hydrophobic	false
N6A	OE1	GLU- 61	2.98	170.73	H-Bond (Ligand Donor)	false
N8P	O	TYR- 66	2.89	132.43	H-Bond (Ligand Donor)	false
C6P	CB	TYR- 66	4.13	0	Hydrophobic	false
C2P	CD2	TYR- 66	4.12	0	Hydrophobic	false
S1P	CE2	TYR- 66	3.68	0	Hydrophobic	false
OAP	O	HIS- 67	2.77	139.52	H-Bond (Ligand Donor)	false
C4B	CD	LYS- 88	4.18	0	Hydrophobic	false
C5B	CG2	ILE- 111	4.25	0	Hydrophobic	false
CEP	CG2	ILE- 113	3.82	0	Hydrophobic	false
CEP	CE2	TRP- 118	4.45	0	Hydrophobic	false
O9P	NE1	TRP- 118	3	164.32	H-Bond (Protein Donor)	false
C5B	CB	SER- 120	3.85	0	Hydrophobic	false
O5A	OG	SER- 120	3.12	144.7	H-Bond (Protein Donor)	false
O5A	N	SER- 120	2.93	168.36	H-Bond (Protein Donor)	false
O5P	O	HOH- 502	2.63	179.97	H-Bond (Protein Donor)	false