scPDB - 3jqc entry

Protein Data Bank Entry:

PDB ID : 3jqc

Resolution :1.800 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
C	100 %

Ligand binding site composition:

B-Factor:	17.467
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)
0.834	334.125

% Hydrophobic	% Polar
64.65	35.35
According to VolSite

Ligand :

HET Code:	JU2
Formula:	C7H4BrN5O
Molecular weight:	254.044 g/mol
DrugBank ID:	-
Buried Surface Area:	79.93 %
Polar Surface area:	107.06 Å2

Number of
H-Bond Acceptors:	4
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
2.1595	16.9018	31.8804

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
N13	OG	SER- 95	3.04	166.89	H-Bond (Ligand Donor)	false
BR15	CE2	PHE- 97	4.08	0	Hydrophobic	false
DuAr	DuAr	PHE- 97	3.47	0	Aromatic Face/Face	false
N9	OH	TYR- 174	2.74	170.17	H-Bond (Ligand Donor)	false
BR15	CG2	VAL- 206	3.73	0	Hydrophobic	false
BR15	C4N	NAP- 269	3.62	0	Hydrophobic	false
N13	O2A	NAP- 269	3.03	132.25	H-Bond (Ligand Donor)	false
N2	O2A	NAP- 269	2.59	158.82	H-Bond (Ligand Donor)	false