scPDB - 1n0s entry

Protein Data Bank Entry:

PDB ID : 1n0s

Resolution :2.000 Å

Experimental Method : X-ray

Deposition Date : 2002-10-15

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Bilin-binding protein
ID:	BBP_PIEBR
AC:	P09464
Organism:	Pieris brassicae
Reign:	Eukaryota
TaxID:	7116
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	26.244
Number of residues:	28
Including
Standard Amino Acids:	27
Non Standard Amino Acids:	0
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.634	1228.500

% Hydrophobic	% Polar
36.54	63.46
According to VolSite

Ligand :

HET Code:	FLU
Formula:	C20H11O5
Molecular weight:	331.298 g/mol
DrugBank ID:	DB00693
Buried Surface Area:	65.24 %
Polar Surface area:	86.66 Å2

Number of
H-Bond Acceptors:	5
H-Bond Donors:	1
Rings:	4
Aromatic rings:	2
Anionic atoms:	1
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	2

Mass center Coordinates

X	Y	Z
7.66012	77.3718	49.8188

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
O1	OH	TYR- 22	2.73	155.36	H-Bond (Protein Donor)	false
C5	CD	ARG- 58	4.33	0	Hydrophobic	false
C9	CD	ARG- 58	3.91	0	Hydrophobic	false
O4	CZ	ARG- 58	3.85	0	Ionic (Protein Cationic)	false
O5	CZ	ARG- 58	3.64	0	Ionic (Protein Cationic)	false
O4	NH1	ARG- 58	2.78	144.48	H-Bond (Protein Donor)	false
O5	NH1	ARG- 58	3.27	139.57	H-Bond (Protein Donor)	false
DuAr	CZ	ARG- 58	3.69	10	Pi/Cation	false
C18	CE	MET- 69	4.37	0	Hydrophobic	false
DuAr	DuAr	HIS- 86	3.98	0	Aromatic Face/Face	false
C16	CB	HIS- 86	4.07	0	Hydrophobic	false
C16	CG2	THR- 97	3.94	0	Hydrophobic	false
C17	CB	THR- 97	3.87	0	Hydrophobic	false
O3	NE2	HIS- 127	3.25	146.73	H-Bond (Protein Donor)	false
C5	CB	TRP- 129	3.73	0	Hydrophobic	false