scPDB - 2f6r entry

Protein Data Bank Entry:

PDB ID : 2f6r

Resolution :1.700 Å

Experimental Method : X-ray

Deposition Date : 2005-11-29

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Bifunctional coenzyme A synthase
ID:	COASY_MOUSE
AC:	Q9DBL7
Organism:	Mus musculus
Reign:	Eukaryota
TaxID:	10090
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	34.623
Number of residues:	42
Including
Standard Amino Acids:	40
Non Standard Amino Acids:	0
Water Molecules:	2
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.720	448.875

% Hydrophobic	% Polar
48.12	51.88
According to VolSite

Ligand :

HET Code:	ACO
Formula:	C23H34N7O17P3S
Molecular weight:	805.539 g/mol
DrugBank ID:	-
Buried Surface Area:	57.69 %
Polar Surface area:	429.68 Å2

Number of
H-Bond Acceptors:	22
H-Bond Donors:	5
Rings:	3
Aromatic rings:	2
Anionic atoms:	4
Cationic atoms:	0
Rule of Five Violation:	2
Rotatable Bonds:	20

Mass center Coordinates

X	Y	Z
-5.52422	24.2923	32.0125

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
C2P	CB	SER- 93	3.69	0	Hydrophobic	false
O2B	OD2	ASP- 94	3.42	156.12	H-Bond (Ligand Donor)	false
O2B	OD1	ASP- 94	3.42	145.27	H-Bond (Ligand Donor)	false
O1A	NE2	HIS- 98	2.81	150.46	H-Bond (Protein Donor)	false
CEP	CZ	TYR- 101	4.27	0	Hydrophobic	false
O9P	OH	TYR- 101	2.68	166.26	H-Bond (Protein Donor)	false
O5A	CZ	ARG- 128	3.8	0	Ionic (Protein Cationic)	false
O5A	NE	ARG- 128	2.82	157.09	H-Bond (Protein Donor)	false
CEP	CB	ARG- 128	4.06	0	Hydrophobic	false
CEP	CD2	LEU- 131	3.81	0	Hydrophobic	false
CDP	CG2	VAL- 135	3.66	0	Hydrophobic	false
C5B	CZ	PHE- 136	4.32	0	Hydrophobic	false
CCP	CE2	PHE- 136	3.64	0	Hydrophobic	false
CDP	CZ	PHE- 136	3.61	0	Hydrophobic	false
CDP	CE	MET- 142	4.46	0	Hydrophobic	false
CDP	CD2	LEU- 145	4.41	0	Hydrophobic	false
C6P	CG2	THR- 146	4.47	0	Hydrophobic	false
C6P	CG1	VAL- 149	3.94	0	Hydrophobic	false
O5P	NE1	TRP- 150	2.92	166.54	H-Bond (Protein Donor)	false
CH3	CE2	TRP- 150	3.89	0	Hydrophobic	false
S1P	CD1	ILE- 153	3.75	0	Hydrophobic	false
CH3	CB	ALA- 176	4.4	0	Hydrophobic	false
O	N	MET- 178	3.03	150.85	H-Bond (Protein Donor)	false
CH3	CB	MET- 178	3.78	0	Hydrophobic	false
CH3	CB	ALA- 182	3.86	0	Hydrophobic	false
S1P	CH2	TRP- 184	3.67	0	Hydrophobic	false
CH3	CH2	TRP- 184	3.38	0	Hydrophobic	false
O7A	NH2	ARG- 219	3.22	124.1	H-Bond (Protein Donor)	false