scPDB - 1sep entry

Protein Data Bank Entry:

PDB ID : 1sep

Resolution :1.950 Å

Experimental Method : X-ray

Deposition Date : 1997-05-23

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Sepiapterin reductase
ID:	SPRE_MOUSE
AC:	Q64105
Organism:	Mus musculus
Reign:	Eukaryota
TaxID:	10090
EC Number:	1.1.1.153

Chains:

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

Ligand binding site composition:

B-Factor:	16.450
Number of residues:	25
Including
Standard Amino Acids:	24
Non Standard Amino Acids:	1
Water Molecules:	0
Cofactors:	NAP
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.812	270.000

% Hydrophobic	% Polar
62.50	37.50
According to VolSite

Ligand :

HET Code:	BIO
Formula:	C9H11N5O3
Molecular weight:	237.215 g/mol
DrugBank ID:	DB03886
Buried Surface Area:	71.1 %
Polar Surface area:	133.72 Å2

Number of
H-Bond Acceptors:	7
H-Bond Donors:	4
Rings:	2
Aromatic rings:	1
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	2

Mass center Coordinates

X	Y	Z
-15.2767	59.7773	24.0613

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
N5	OG	SER- 158	3.09	161.41	H-Bond (Protein Donor)	false
O4	N	LEU- 159	3.11	130.78	H-Bond (Protein Donor)	false
C10	CZ3	TRP- 168	3.36	0	Hydrophobic	false
C11	CH2	TRP- 168	3.74	0	Hydrophobic	false
O9	OH	TYR- 171	2.84	147	H-Bond (Protein Donor)	false
C10	CE2	TYR- 171	4.41	0	Hydrophobic	false
O4	N	GLY- 200	3.35	150.02	H-Bond (Protein Donor)	false
N2	OD2	ASP- 258	3.03	175.46	H-Bond (Ligand Donor)	false
N2	OD1	ASP- 258	3.28	126.61	H-Bond (Ligand Donor)	false
N3	OD1	ASP- 258	2.65	152.14	H-Bond (Ligand Donor)	false
C10	C4N	NAP- 800	4.05	0	Hydrophobic	false