scPDB - 3jqg entry

Protein Data Bank Entry:

PDB ID : 3jqg

Resolution :1.900 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
A	100 %

Ligand binding site composition:

B-Factor:	16.042
Number of residues:	23
Including
Standard Amino Acids:	22
Non Standard Amino Acids:	1
Water Molecules:	0
Cofactors:	NAP
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.134	1157.625

% Hydrophobic	% Polar
44.61	55.39
According to VolSite

Ligand :

HET Code:	AX6
Formula:	C12H14N4OS
Molecular weight:	262.331 g/mol
DrugBank ID:	-
Buried Surface Area:	70.15 %
Polar Surface area:	112.35 Å2

Number of
H-Bond Acceptors:	6
H-Bond Donors:	2
Rings:	2
Aromatic rings:	2
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	4

Mass center Coordinates

X	Y	Z
7.96767	-12.2612	14.9751

Binding mode :

What is Poseview ?

2D View
3D View

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
NAC	O	SER- 95	3.35	122.92	H-Bond (Ligand Donor)	false
NAC	OG	SER- 95	2.72	155.23	H-Bond (Ligand Donor)	false
SAM	CD1	PHE- 97	4.19	0	Hydrophobic	false
CAD	CE1	PHE- 97	3.39	0	Hydrophobic	false
DuAr	DuAr	PHE- 97	3.84	0	Aromatic Face/Face	false
CAA	SG	CYS- 168	3.71	0	Hydrophobic	false
NAB	OH	TYR- 174	2.59	159.01	H-Bond (Ligand Donor)	false
CAG	CD2	LEU- 209	3.9	0	Hydrophobic	false
SAM	CG	PRO- 210	4.01	0	Hydrophobic	false
CAD	CG	PRO- 210	3.23	0	Hydrophobic	false
CAF	CE	MET- 213	4	0	Hydrophobic	false
CAA	CZ2	TRP- 221	3.51	0	Hydrophobic	false
N1	O2D	NAP- 269	2.8	148.25	H-Bond (Protein Donor)	false
N3	O2A	NAP- 269	2.94	156.34	H-Bond (Ligand Donor)	false
NAC	O2A	NAP- 269	3.35	136.01	H-Bond (Ligand Donor)	false