scPDB - 2v7t entry

Protein Data Bank Entry:

PDB ID : 2v7t

Resolution :2.150 Å

Experimental Method : X-ray

Deposition Date : 2007-08-01

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	54 %
C	46 %

Ligand binding site composition:

B-Factor:	27.049
Number of residues:	48
Including
Standard Amino Acids:	39
Non Standard Amino Acids:	1
Water Molecules:	8
Cofactors:
Metals:	CL

Cavity properties

Ligandability	Volume (Å3)
0.407	243.000

% Hydrophobic	% Polar
54.17	45.83
According to VolSite

Ligand :

HET Code:	SAH
Formula:	C14H20N6O5S
Molecular weight:	384.411 g/mol
DrugBank ID:	DB01752
Buried Surface Area:	83.07 %
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
39.7596	10.4792	66.2496

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
O2'	OD2	ASP- 16	2.71	167.12	H-Bond (Ligand Donor)	false
C5'	CD2	LEU- 17	3.8	0	Hydrophobic	false
CB	CD2	LEU- 17	3.67	0	Hydrophobic	false
N	OD2	ASP- 21	3.16	134.24	H-Bond (Ligand Donor)	false
N	OD2	ASP- 21	3.16	0	Ionic (Ligand Cationic)	false
N	OG	SER- 23	3.05	125.67	H-Bond (Ligand Donor)	false
CB	CB	SER- 23	4.07	0	Hydrophobic	false
O2'	NE1	TRP- 50	3.03	123.1	H-Bond (Protein Donor)	false
C3'	CB	TYR- 77	4.48	0	Hydrophobic	false
O3'	N	TYR- 77	3	131.65	H-Bond (Protein Donor)	false
O2'	N	TYR- 77	3.49	139.52	H-Bond (Protein Donor)	false
C4'	CG2	THR- 80	4.34	0	Hydrophobic	false
C1'	CG2	THR- 80	3.89	0	Hydrophobic	false
CB	CZ	PHE- 156	4.07	0	Hydrophobic	false
CG	CD1	PHE- 156	3.58	0	Hydrophobic	false
N	OD1	ASP- 210	2.76	170.46	H-Bond (Ligand Donor)	false
N	OD1	ASP- 210	2.76	0	Ionic (Ligand Cationic)	false
N	OD2	ASP- 210	3.93	0	Ionic (Ligand Cationic)	false
SD	CE2	PHE- 213	4.43	0	Hydrophobic	false
C5'	CZ	PHE- 213	3.88	0	Hydrophobic	false
C3'	CZ	PHE- 213	4.05	0	Hydrophobic	false
C2'	CE1	PHE- 213	3.57	0	Hydrophobic	false
N7	ND2	ASN- 215	2.89	174.38	H-Bond (Protein Donor)	false
N6	OD1	ASN- 215	2.96	153.36	H-Bond (Ligand Donor)	false
C1'	CE2	PHE- 254	3.98	0	Hydrophobic	false
DuAr	DuAr	PHE- 254	3.54	0	Aromatic Face/Face	false
O	OG	SER- 269	3.41	123.72	H-Bond (Protein Donor)	false
OXT	OG	SER- 269	2.69	154.74	H-Bond (Protein Donor)	false
O	NE	ARG- 270	2.78	138.58	H-Bond (Protein Donor)	false
O	NH2	ARG- 270	2.99	135.1	H-Bond (Protein Donor)	false
O	CZ	ARG- 270	3.32	0	Ionic (Protein Cationic)	false
N6	O	ARG- 277	2.84	170	H-Bond (Ligand Donor)	false
N1	N	ALA- 279	2.79	153.01	H-Bond (Protein Donor)	false
OXT	O	HOH- 2084	2.83	148.53	H-Bond (Protein Donor)	false
N	O	HOH- 2156	2.64	154.37	H-Bond (Ligand Donor)	false