scPDB - 2v7u entry

Protein Data Bank Entry:

PDB ID : 2v7u

Resolution :2.000 Å

Experimental Method : X-ray

Deposition Date : 2007-08-02

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	5'-fluoro-5'-deoxy-adenosine synthase
ID:	FLA_STRCT
AC:	Q70GK9
Organism:	Streptomyces cattleya
Reign:	Bacteria
TaxID:	29303
EC Number:	/

Chains:

Chain Name:	Percentage of Residues within binding site
A	52 %
C	48 %

Ligand binding site composition:

B-Factor:	18.952
Number of residues:	48
Including
Standard Amino Acids:	40
Non Standard Amino Acids:	1
Water Molecules:	7
Cofactors:
Metals:	CL

Cavity properties

Ligandability	Volume (Å3)
0.217	253.125

% Hydrophobic	% Polar
49.33	50.67
According to VolSite

Ligand :

HET Code:	SAM
Formula:	C15H23N6O5S
Molecular weight:	399.445 g/mol
DrugBank ID:	DB00118
Buried Surface Area:	83.36 %
Polar Surface area:	189.77 Å2

Number of
H-Bond Acceptors:	9
H-Bond Donors:	4
Rings:	3
Aromatic rings:	2
Anionic atoms:	1
Cationic atoms:	2
Rule of Five Violation:	1
Rotatable Bonds:	7

Mass center Coordinates

X	Y	Z
39.7494	10.7244	66.4029

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
O2'	OD2	ASP- 16	2.68	155.52	H-Bond (Ligand Donor)	false
C3'	CD2	LEU- 17	4.48	0	Hydrophobic	false
CB	CD2	LEU- 17	3.78	0	Hydrophobic	false
SD	CD2	LEU- 17	4.17	0	Hydrophobic	false
N	OD2	ASP- 21	3.18	133.23	H-Bond (Ligand Donor)	false
N	OD2	ASP- 21	3.18	0	Ionic (Ligand Cationic)	false
CB	CB	SER- 23	4	0	Hydrophobic	false
O2'	NE1	TRP- 50	3.15	122.31	H-Bond (Protein Donor)	false
C3'	CB	TYR- 77	4.47	0	Hydrophobic	false
O3'	N	TYR- 77	2.93	132.36	H-Bond (Protein Donor)	false
O2'	N	TYR- 77	3.46	149.83	H-Bond (Protein Donor)	false
C4'	CG2	THR- 80	4.16	0	Hydrophobic	false
C1'	CG2	THR- 80	4.19	0	Hydrophobic	false
CE	CB	THR- 155	4.49	0	Hydrophobic	false
CB	CZ	PHE- 156	4.03	0	Hydrophobic	false
CG	CD1	PHE- 156	3.88	0	Hydrophobic	false
C5'	CD1	PHE- 156	4.24	0	Hydrophobic	false
N	OD1	ASP- 210	2.67	164.04	H-Bond (Ligand Donor)	false
N	OD1	ASP- 210	2.67	0	Ionic (Ligand Cationic)	false
N	OD2	ASP- 210	3.8	0	Ionic (Ligand Cationic)	false
C3'	CZ	PHE- 213	4.17	0	Hydrophobic	false
C2'	CE1	PHE- 213	3.54	0	Hydrophobic	false
SD	CE2	PHE- 213	3.64	0	Hydrophobic	false
N7	ND2	ASN- 215	3.03	164.94	H-Bond (Protein Donor)	false
N6	OD1	ASN- 215	2.95	158.77	H-Bond (Ligand Donor)	false
CE	CZ	PHE- 254	4.04	0	Hydrophobic	false
C1'	CE2	PHE- 254	4.36	0	Hydrophobic	false
DuAr	DuAr	PHE- 254	3.58	0	Aromatic Face/Face	false
O	OG	SER- 269	2.65	155.77	H-Bond (Protein Donor)	false
OXT	NE	ARG- 270	2.92	144.67	H-Bond (Protein Donor)	false
OXT	NH2	ARG- 270	2.82	146.63	H-Bond (Protein Donor)	false
OXT	CZ	ARG- 270	3.31	0	Ionic (Protein Cationic)	false
N6	O	ARG- 277	2.84	178.52	H-Bond (Ligand Donor)	false
N1	N	ALA- 279	2.88	156.39	H-Bond (Protein Donor)	false
N	O	HOH- 2008	2.86	163.98	H-Bond (Ligand Donor)	false
O	O	HOH- 2161	2.74	144.24	H-Bond (Protein Donor)	false