scPDB - 1tqp entry

Protein Data Bank Entry:

PDB ID : 1tqp

Resolution :2.100 Å

Experimental Method : X-ray

Deposition Date : 2004-06-17

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	RIO-type serine/threonine-protein kinase Rio2
ID:	RIO2_ARCFU
AC:	O30245
Organism:	Archaeoglobus fulgidus
Reign:	Archaea
TaxID:	224325
EC Number:	2.7.11.1

Chains:

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

Ligand binding site composition:

B-Factor:	30.983
Number of residues:	31
Including
Standard Amino Acids:	30
Non Standard Amino Acids:	0
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.685	590.625

% Hydrophobic	% Polar
46.29	53.71
According to VolSite

Ligand :

HET Code:	ATP
Formula:	C10H12N5O13P3
Molecular weight:	503.149 g/mol
DrugBank ID:	DB00171
Buried Surface Area:	59.02 %
Polar Surface area:	319.88 Å2

Number of
H-Bond Acceptors:	17
H-Bond Donors:	3
Rings:	3
Aromatic rings:	2
Anionic atoms:	4
Cationic atoms:	0
Rule of Five Violation:	2
Rotatable Bonds:	8

Mass center Coordinates

X	Y	Z
45.6877	25.0485	22.0973

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
C1'	SD	MET- 98	3.96	0	Hydrophobic	false
O2B	OG	SER- 104	2.91	157.96	H-Bond (Protein Donor)	false
C5'	CG2	VAL- 106	4.14	0	Hydrophobic	false
O1A	NZ	LYS- 120	2.72	143.63	H-Bond (Protein Donor)	false
O1A	NZ	LYS- 120	2.72	0	Ionic (Protein Cationic)	false
N6	O	GLU- 180	2.72	142.51	H-Bond (Ligand Donor)	false
N1	N	ILE- 182	2.99	163.74	H-Bond (Protein Donor)	false
O3'	OE2	GLU- 186	2.55	149.43	H-Bond (Ligand Donor)	false
C2'	CD2	LEU- 225	4.48	0	Hydrophobic	false
C3'	CD1	ILE- 234	3.59	0	Hydrophobic	false
O2B	O	HOH- 307	2.93	179.95	H-Bond (Protein Donor)	false