scPDB - 1aqi entry

Protein Data Bank Entry:

PDB ID : 1aqi

Resolution :2.600 Å

Experimental Method : X-ray

Deposition Date : 1996-07-25

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Modification methylase TaqI
ID:	MTTA_THEAQ
AC:	P14385
Organism:	Thermus aquaticus
Reign:	Bacteria
TaxID:	271
EC Number:	2.1.1.72

Chains:

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

Ligand binding site composition:

B-Factor:	23.893
Number of residues:	27
Including
Standard Amino Acids:	27
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.404	263.250

% Hydrophobic	% Polar
61.54	38.46
According to VolSite

Ligand :

HET Code:	SAH
Formula:	C14H20N6O5S
Molecular weight:	384.411 g/mol
DrugBank ID:	DB01752
Buried Surface Area:	56.91 %
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
41.9712	37.7698	15.4131

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
C4'	CB	ALA- 47	4.13	0	Hydrophobic	false
C1'	CB	ALA- 47	3.78	0	Hydrophobic	false
O3'	OE2	GLU- 71	3.47	124.81	H-Bond (Ligand Donor)	false
O3'	OE1	GLU- 71	3.13	172.5	H-Bond (Ligand Donor)	false
N3	N	ILE- 72	3.35	137.33	H-Bond (Protein Donor)	false
N6	OD1	ASP- 89	2.88	161.04	H-Bond (Ligand Donor)	false
N1	N	PHE- 90	3.13	148.58	H-Bond (Protein Donor)	false
N	OD1	ASN- 105	2.75	136.68	H-Bond (Ligand Donor)	false
N	O	PRO- 106	2.92	143.15	H-Bond (Ligand Donor)	false
CG	CB	PRO- 107	4.1	0	Hydrophobic	false
O	N	TYR- 108	3.02	160.27	H-Bond (Protein Donor)	false