scPDB - 5ans entry

Protein Data Bank Entry:

PDB ID : 5ans

Resolution :1.600 Å

Experimental Method : X-ray

Deposition Date : 2015-09-08

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	7,8-dihydro-8-oxoguanine triphosphatase
ID:	8ODP_HUMAN
AC:	P36639
Organism:	Homo sapiens
Reign:	Eukaryota
TaxID:	9606
EC Number:	3.6.1.55

Chains:

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

Ligand binding site composition:

B-Factor:	12.461
Number of residues:	30
Including
Standard Amino Acids:	28
Non Standard Amino Acids:	0
Water Molecules:	2
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.451	577.125

% Hydrophobic	% Polar
45.03	54.97
According to VolSite

Ligand :

HET Code:	RX8
Formula:	C17H22N4O2
Molecular weight:	314.382 g/mol
DrugBank ID:	DB06530
Buried Surface Area:	75.94 %
Polar Surface area:	86.19 Å2

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

Mass center Coordinates

X	Y	Z
-26.282	-5	-6.7703

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
C11	CD2	TYR- 7	3.75	0	Hydrophobic	false
C12	CB	TYR- 7	4.37	0	Hydrophobic	false
O1	O	THR- 8	2.83	157.61	H-Bond (Ligand Donor)	false
C6	CD1	LEU- 9	3.56	0	Hydrophobic	false
C8	CD	LYS- 23	3.94	0	Hydrophobic	false
C6	CB	ASN- 33	4.23	0	Hydrophobic	false
C15	CB	PHE- 72	4.22	0	Hydrophobic	false
DuAr	DuAr	PHE- 72	3.99	0	Aromatic Face/Face	false
C11	CE	MET- 81	4.35	0	Hydrophobic	false
C12	CE	MET- 81	3.96	0	Hydrophobic	false
C13	CE	MET- 81	3.87	0	Hydrophobic	false
C14	SD	MET- 81	3.71	0	Hydrophobic	false
C12	CG2	VAL- 83	3.92	0	Hydrophobic	false
C8	SD	MET- 101	4.28	0	Hydrophobic	false
C7	CE	MET- 101	4.44	0	Hydrophobic	false
DuAr	DuAr	TRP- 117	3.8	0	Aromatic Face/Face	false
N1	OD2	ASP- 119	3.06	143.32	H-Bond (Ligand Donor)	false
N1	OD1	ASP- 119	3.12	152.71	H-Bond (Ligand Donor)	false
N	OD1	ASP- 120	2.57	156.51	H-Bond (Ligand Donor)	false
N	O	HOH- 2034	3.21	150.03	H-Bond (Ligand Donor)	false