scPDB - 2bfp entry

Protein Data Bank Entry:

PDB ID : 2bfp

Resolution :2.550 Å

Experimental Method : X-ray

Deposition Date : 2004-12-10

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Pteridine reductase 1
ID:	PTR1_LEIMA
AC:	Q01782
Organism:	Leishmania major
Reign:	Eukaryota
TaxID:	5664
EC Number:	1.5.1.33

Chains:

Chain Name:	Percentage of Residues within binding site
A	95 %
D	5 %

Ligand binding site composition:

B-Factor:	41.527
Number of residues:	22
Including
Standard Amino Acids:	21
Non Standard Amino Acids:	1
Water Molecules:	0
Cofactors:	NAP
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.681	489.375

% Hydrophobic	% Polar
59.31	40.69
According to VolSite

Ligand :

HET Code:	H4B
Formula:	C9H15N5O3
Molecular weight:	241.247 g/mol
DrugBank ID:	DB00360
Buried Surface Area:	68.16 %
Polar Surface area:	132 Å2

Number of
H-Bond Acceptors:	7
H-Bond Donors:	6
Rings:	2
Aromatic rings:	0
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	1
Rotatable Bonds:	2

Mass center Coordinates

X	Y	Z
-4.60782	32.6264	64.2491

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
O4	NH2	ARG- 17	3.23	123.72	H-Bond (Protein Donor)	false
N2	OG	SER- 111	2.84	168.18	H-Bond (Ligand Donor)	false
C6	CZ	PHE- 113	4.22	0	Hydrophobic	false
C7	CE1	PHE- 113	3.55	0	Hydrophobic	false
C10	CZ	PHE- 113	3.71	0	Hydrophobic	false
C11	CE2	PHE- 113	3.62	0	Hydrophobic	false
C10	CD2	LEU- 188	3.92	0	Hydrophobic	false
N8	OH	TYR- 194	2.72	167.48	H-Bond (Ligand Donor)	false
C7	CZ	TYR- 194	4.17	0	Hydrophobic	false
C9	CD2	LEU- 226	3.92	0	Hydrophobic	false
C11	CD1	LEU- 229	4.27	0	Hydrophobic	false
N2	O1A	NAP- 1289	3.03	129.41	H-Bond (Ligand Donor)	false
N3	O1A	NAP- 1289	2.53	157.8	H-Bond (Ligand Donor)	false
C6	C3N	NAP- 1289	3.41	0	Hydrophobic	false
C7	C4N	NAP- 1289	3.62	0	Hydrophobic	false
C9	C4N	NAP- 1289	3.97	0	Hydrophobic	false