scPDB - 3bjh entry

Protein Data Bank Entry:

PDB ID : 3bjh

Resolution :1.600 Å

Experimental Method : X-ray

Deposition Date : 2007-12-04

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Odorant binding protein ASP1
ID:	Q8WRW5_APIME
AC:	Q8WRW5
Organism:	Apis mellifera
Reign:	Eukaryota
TaxID:	7460
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	43.392
Number of residues:	22
Including
Standard Amino Acids:	22
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
2.003	442.125

% Hydrophobic	% Polar
81.68	18.32
According to VolSite

Ligand :

HET Code:	NBB
Formula:	C10H15NO2S
Molecular weight:	213.297 g/mol
DrugBank ID:	DB02055
Buried Surface Area:	69.71 %
Polar Surface area:	54.55 Å2

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

Mass center Coordinates

X	Y	Z
14.5938	13.2208	-1.56793

Binding mode :

What is Poseview ?

2D View
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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
C4	CD2	LEU- 52	3.79	0	Hydrophobic	false
C3	CG	LEU- 52	3.62	0	Hydrophobic	false
C11	CD2	LEU- 53	3.65	0	Hydrophobic	false
C13	CD2	LEU- 53	4.46	0	Hydrophobic	false
C3	CD2	LEU- 53	3.76	0	Hydrophobic	false
C2	CB	PHE- 56	4.35	0	Hydrophobic	false
C2	CD1	LEU- 58	3.68	0	Hydrophobic	false
C13	CE	MET- 70	4.28	0	Hydrophobic	false
C14	SD	MET- 70	4.35	0	Hydrophobic	false
C1	CD2	LEU- 73	3.94	0	Hydrophobic	false
C11	CZ2	TRP- 116	3.89	0	Hydrophobic	false
C12	CE3	TRP- 116	4.21	0	Hydrophobic	false
C13	CZ3	TRP- 116	3.97	0	Hydrophobic	false
C14	CE3	TRP- 116	3.79	0	Hydrophobic	false
N10	O	PHE- 117	2.61	124.62	H-Bond (Ligand Donor)	false
C12	CE2	PHE- 117	3.8	0	Hydrophobic	false
O2S	N	ILE- 119	3.24	146.77	H-Bond (Protein Donor)	false