scPDB - 2x9v entry

Protein Data Bank Entry:

PDB ID : 2x9v

Resolution :1.300 Å

Experimental Method : X-ray

Deposition Date : 2010-03-24

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Pteridine reductase
ID:	O76290_TRYBB
AC:	O76290
Organism:	Trypanosoma brucei brucei
Reign:	Eukaryota
TaxID:	5702
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	12.826
Number of residues:	27
Including
Standard Amino Acids:	26
Non Standard Amino Acids:	1
Water Molecules:	0
Cofactors:	NAP
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.729	563.625

% Hydrophobic	% Polar
57.49	42.51
According to VolSite

Ligand :

HET Code:	TMQ
Formula:	C19H23N5O3
Molecular weight:	369.418 g/mol
DrugBank ID:	DB01157
Buried Surface Area:	53.78 %
Polar Surface area:	117.54 Å2

Number of
H-Bond Acceptors:	8
H-Bond Donors:	3
Rings:	3
Aromatic rings:	3
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	6

Mass center Coordinates

X	Y	Z
-24.564	-13.0403	22.7814

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
N24	OG	SER- 95	2.87	157.5	H-Bond (Ligand Donor)	false
C17	CZ	PHE- 97	3.77	0	Hydrophobic	false
C21	CE1	PHE- 97	4.24	0	Hydrophobic	false
DuAr	DuAr	PHE- 97	3.89	0	Aromatic Face/Face	false
C23	SG	CYS- 168	3.82	0	Hydrophobic	false
C23	CE1	PHE- 171	3.91	0	Hydrophobic	false
N25	OH	TYR- 174	2.84	175.15	H-Bond (Ligand Donor)	false
C9	CD2	LEU- 209	3.36	0	Hydrophobic	false
C7	CG	PRO- 210	4.33	0	Hydrophobic	false
C21	CG	PRO- 210	3.59	0	Hydrophobic	false
C9	SD	MET- 213	4.18	0	Hydrophobic	false
C22	CG	MET- 213	4.34	0	Hydrophobic	false
C11	SD	MET- 213	3.68	0	Hydrophobic	false
C13	CG	MET- 213	3.48	0	Hydrophobic	false
N1	O2A	NAP- 1269	2.75	153.75	H-Bond (Ligand Donor)	false
N24	O2A	NAP- 1269	3.06	136.04	H-Bond (Ligand Donor)	false
C17	C4N	NAP- 1269	3.62	0	Hydrophobic	false