scPDB - 5ao1 entry

Protein Data Bank Entry:

PDB ID : 5ao1

Resolution :2.540 Å

Experimental Method : X-ray

Deposition Date : 2015-09-09

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Deoxynucleoside triphosphate triphosphohydrolase SAMHD1
ID:	SAMH1_HUMAN
AC:	Q9Y3Z3
Organism:	Homo sapiens
Reign:	Eukaryota
TaxID:	9606
EC Number:	3.1.5

Chains:

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

Ligand binding site composition:

B-Factor:	54.444
Number of residues:	36
Including
Standard Amino Acids:	35
Non Standard Amino Acids:	1
Water Molecules:	0
Cofactors:
Metals:	FE

Cavity properties

Ligandability	Volume (Å3)
0.947	1343.250

% Hydrophobic	% Polar
35.18	64.82
According to VolSite

Ligand :

HET Code:	DG3
Formula:	C10H12N5O12P3
Molecular weight:	487.150 g/mol
DrugBank ID:	-
Buried Surface Area:	54.99 %
Polar Surface area:	295.1 Å2

Number of
H-Bond Acceptors:	15
H-Bond Donors:	2
Rings:	3
Aromatic rings:	1
Anionic atoms:	4
Cationic atoms:	0
Rule of Five Violation:	1
Rotatable Bonds:	8

Mass center Coordinates

X	Y	Z
12.391	25.7213	16.0674

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
O1B	NH1	ARG- 164	3.02	136.61	H-Bond (Protein Donor)	false
O2B	NH2	ARG- 164	3.07	132.35	H-Bond (Protein Donor)	false
O2B	NH1	ARG- 164	2.98	135.29	H-Bond (Protein Donor)	false
O2B	CZ	ARG- 164	3.42	0	Ionic (Protein Cationic)	false
O3B	NE2	HIS- 210	3.32	161.43	H-Bond (Protein Donor)	false
O2A	NE2	HIS- 215	3.16	146.59	H-Bond (Protein Donor)	false
O1G	NE2	HIS- 233	3.47	147.02	H-Bond (Protein Donor)	false
O3B	NE2	HIS- 233	3.18	129.97	H-Bond (Protein Donor)	false
O1A	NZ	LYS- 312	3.06	123.9	H-Bond (Protein Donor)	false
O1A	NZ	LYS- 312	3.06	0	Ionic (Protein Cationic)	false
O1A	OH	TYR- 315	3.31	131.94	H-Bond (Protein Donor)	false
C5'	CZ	TYR- 315	4.41	0	Hydrophobic	false
C4'	CE1	TYR- 315	4.43	0	Hydrophobic	false
C3'	CE2	TYR- 374	3.84	0	Hydrophobic	false
C2'	CD2	TYR- 374	3.6	0	Hydrophobic	false
O3G	FE	FE- 1584	2.4	0	Metal Acceptor	false
O1B	FE	FE- 1584	1.98	0	Metal Acceptor	false