scPDB - 3jq8 entry

Protein Data Bank Entry:

PDB ID : 3jq8

Resolution :1.950 Å

Experimental Method : X-ray

Deposition Date : 2009-09-06

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Pteridine reductase, putative
ID:	Q581W1_TRYB2
AC:	Q581W1
Organism:	Trypanosoma brucei brucei
Reign:	Eukaryota
TaxID:	185431
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	14.078
Number of residues:	22
Including
Standard Amino Acids:	20
Non Standard Amino Acids:	2
Water Molecules:	0
Cofactors:	NAP
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.106	732.375

% Hydrophobic	% Polar
55.76	44.24
According to VolSite

Ligand :

HET Code:	DX3
Formula:	C9H14N6
Molecular weight:	206.248 g/mol
DrugBank ID:	-
Buried Surface Area:	72.3 %
Polar Surface area:	102.21 Å2

Number of
H-Bond Acceptors:	6
H-Bond Donors:	3
Rings:	2
Aromatic rings:	1
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	0

Mass center Coordinates

X	Y	Z
7.1352	18.6926	60.6605

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
CAC	SG	CSX- 168	3.45	0	Hydrophobic	false
NAD	OH	TYR- 174	3.05	162.35	H-Bond (Ligand Donor)	false
CAB	CB	VAL- 206	3.93	0	Hydrophobic	false
CAA	CD2	LEU- 209	3.45	0	Hydrophobic	false
CAA	CE	MET- 213	4.16	0	Hydrophobic	false
CAC	CH2	TRP- 221	3.58	0	Hydrophobic	false
CAA	CE2	TRP- 221	3.86	0	Hydrophobic	false
CAB	C4N	NAP- 269	4.11	0	Hydrophobic	false