scPDB - 3s6f entry

Protein Data Bank Entry:

PDB ID : 3s6f

Resolution :1.190 Å

Experimental Method : X-ray

Deposition Date : 2011-05-25

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:	Q9RTS8_DEIRA
AC:	Q9RTS8
Organism:	Deinococcus radiodurans
Reign:	Bacteria
TaxID:	243230
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	13.589
Number of residues:	29
Including
Standard Amino Acids:	27
Non Standard Amino Acids:	1
Water Molecules:	1
Cofactors:
Metals:	CA

Cavity properties

Ligandability	Volume (Å3)
0.007	276.750

% Hydrophobic	% Polar
47.56	52.44
According to VolSite

Ligand :

HET Code:	COA
Formula:	C21H32N7O16P3S
Molecular weight:	763.502 g/mol
DrugBank ID:	DB01992
Buried Surface Area:	43.28 %
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
27.3852	22.7941	24.0154

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
CDP	CD2	LEU- 78	3.75	0	Hydrophobic	false
C2P	CB	LEU- 78	4.45	0	Hydrophobic	false
N4P	O	LEU- 78	2.87	156.84	H-Bond (Ligand Donor)	false
C6P	CG	GLU- 79	4.21	0	Hydrophobic	false
CDP	CG2	VAL- 80	4.41	0	Hydrophobic	false
O9P	N	VAL- 80	2.93	176.7	H-Bond (Protein Donor)	false
CAP	CD	ARG- 85	3.79	0	Hydrophobic	false
O9P	NE	ARG- 85	3.42	128.53	H-Bond (Protein Donor)	false
O8A	OG	SER- 86	2.62	156.41	H-Bond (Protein Donor)	false
O9A	OG	SER- 86	3.47	137.22	H-Bond (Protein Donor)	false
O4A	N	SER- 86	2.87	163.28	H-Bond (Protein Donor)	false
O2A	N	GLY- 88	2.76	138.23	H-Bond (Protein Donor)	false
O3A	N	GLY- 90	3.49	125.89	H-Bond (Protein Donor)	false
O5A	N	GLY- 90	2.82	151.87	H-Bond (Protein Donor)	false
O1A	N	SER- 91	3.2	145.56	H-Bond (Protein Donor)	false
O1A	OG	SER- 91	2.57	139.57	H-Bond (Protein Donor)	false
N6A	OD2	ASP- 114	3.06	129.33	H-Bond (Ligand Donor)	false
CEP	CG2	VAL- 115	3.99	0	Hydrophobic	false
C1B	CB	PHE- 118	4.24	0	Hydrophobic	false
CCP	CE1	PHE- 118	3.81	0	Hydrophobic	false
C5B	CD1	PHE- 118	4.44	0	Hydrophobic	false
O5A	O	HOH- 206	2.6	170.19	H-Bond (Protein Donor)	false