scPDB - 2q0d entry

Protein Data Bank Entry:

PDB ID : 2q0d

Resolution :2.000 Å

Experimental Method : X-ray

Deposition Date : 2007-05-21

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Poly(A) polymerase, putative
ID:	Q381M1_TRYB2
AC:	Q381M1
Organism:	Trypanosoma brucei brucei
Reign:	Eukaryota
TaxID:	185431
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	19.612
Number of residues:	46
Including
Standard Amino Acids:	40
Non Standard Amino Acids:	2
Water Molecules:	4
Cofactors:
Metals:	MG MG

Cavity properties

Ligandability	Volume (Å3)
0.590	1245.375

% Hydrophobic	% Polar
34.69	65.31
According to VolSite

Ligand :

HET Code:	ATP
Formula:	C10H12N5O13P3
Molecular weight:	503.149 g/mol
DrugBank ID:	DB00171
Buried Surface Area:	67.37 %
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
24.4777	23.1262	-48.7425

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'	CE2	PHE- 52	3.6	0	Hydrophobic	false
O1B	N	SER- 54	2.93	150.24	H-Bond (Protein Donor)	false
O2G	OG	SER- 65	2.62	162.4	H-Bond (Protein Donor)	false
O3'	OD1	ASN- 147	2.62	139.89	H-Bond (Ligand Donor)	false
O2'	ND2	ASN- 147	2.86	174.89	H-Bond (Protein Donor)	false
O2G	NZ	LYS- 169	2.9	155.88	H-Bond (Protein Donor)	false
O2G	NZ	LYS- 169	2.9	0	Ionic (Protein Cationic)	false
O1G	NZ	LYS- 173	3.01	153.01	H-Bond (Protein Donor)	false
O1G	NZ	LYS- 173	3.01	0	Ionic (Protein Cationic)	false
O2G	NZ	LYS- 173	3.62	0	Ionic (Protein Cationic)	false
N7	OG1	THR- 187	2.73	159.77	H-Bond (Protein Donor)	false
N6	OG1	THR- 187	3.38	140.2	H-Bond (Ligand Donor)	false
O1G	OG	SER- 188	2.58	165.69	H-Bond (Protein Donor)	false
O2A	N	TYR- 189	3.34	157.52	H-Bond (Protein Donor)	false
C3'	CG	TYR- 189	3.95	0	Hydrophobic	false
C2'	CD2	TYR- 189	3.78	0	Hydrophobic	false
O3G	MG	MG- 401	2.1	0	Metal Acceptor	false
O1B	MG	MG- 401	2.38	0	Metal Acceptor	false
O1A	MG	MG- 401	2.63	0	Metal Acceptor	false
O1A	MG	MG- 402	2.47	0	Metal Acceptor	false