scPDB - 1uay entry

Protein Data Bank Entry:

PDB ID : 1uay

Resolution :1.400 Å

Experimental Method : X-ray

Deposition Date : 2003-03-25

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Oxidoreductase
ID:	Q7SIA1_THETH
AC:	Q7SIA1
Organism:	Thermus thermophilus
Reign:	Bacteria
TaxID:	274
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	12.637
Number of residues:	27
Including
Standard Amino Acids:	25
Non Standard Amino Acids:	0
Water Molecules:	2
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.035	391.500

% Hydrophobic	% Polar
37.07	62.93
According to VolSite

Ligand :

HET Code:	ADN
Formula:	C10H13N5O4
Molecular weight:	267.241 g/mol
DrugBank ID:	DB00640
Buried Surface Area:	72.41 %
Polar Surface area:	139.54 Å2

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

Mass center Coordinates

X	Y	Z
30.6723	5.93316	1.99337

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
O3'	OG	SER- 12	2.92	155.52	H-Bond (Protein Donor)	false
O3'	OD2	ASP- 33	2.73	171.29	H-Bond (Ligand Donor)	false
O2'	OD1	ASP- 33	2.62	159.43	H-Bond (Ligand Donor)	false
N6	OD1	ASP- 47	2.78	169.74	H-Bond (Ligand Donor)	false
N1	N	VAL- 48	2.94	164.75	H-Bond (Protein Donor)	false
C1'	CB	ALA- 74	4.41	0	Hydrophobic	false
O5'	N	GLY- 75	3.27	122.44	H-Bond (Protein Donor)	false
C5'	CG	PRO- 184	4.11	0	Hydrophobic	false
O5'	O	HOH- 1040	3.11	148.49	H-Bond (Ligand Donor)	false