scPDB - 2rqf entry

Protein Data Bank Entry:

PDB ID : 2rqf

Resolution : Å

Experimental Method : NMR

Deposition Date : 2009-04-27

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Hemolymph juvenile hormone binding protein
ID:	Q9U556_BOMMO
AC:	Q9U556
Organism:	Bombyx mori
Reign:	Eukaryota
TaxID:	7091
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	0.000
Number of residues:	32
Including
Standard Amino Acids:	32
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
2.070	526.500

% Hydrophobic	% Polar
76.92	23.08
According to VolSite

Ligand :

HET Code:	JH3
Formula:	C16H26O3
Molecular weight:	266.376 g/mol
DrugBank ID:	-
Buried Surface Area:	61.45 %
Polar Surface area:	38.83 Å2

Number of
H-Bond Acceptors:	3
H-Bond Donors:	0
Rings:	1
Aromatic rings:	0
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	8

Mass center Coordinates

X	Y	Z
1.364	13.6816	4.72774

Binding mode :

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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
C3'	CG	LEU- 17	3.4	0	Hydrophobic	false
C4	CG	LEU- 17	3.94	0	Hydrophobic	false
C5	CB	ALA- 20	4.1	0	Hydrophobic	false
O1	OG1	THR- 21	2.59	130.94	H-Bond (Protein Donor)	false
C4	CB	THR- 21	3.87	0	Hydrophobic	false
C3'	CD1	ILE- 75	4.49	0	Hydrophobic	false
CM	CD1	LEU- 89	3.21	0	Hydrophobic	false
C3'	CD2	LEU- 89	3.76	0	Hydrophobic	false
CB	CE1	TYR- 128	4.31	0	Hydrophobic	false
CA	CE1	TYR- 128	3.48	0	Hydrophobic	false
CA	CB	TYR- 130	4.1	0	Hydrophobic	false
CB'	CB	TYR- 130	4.17	0	Hydrophobic	false
C8	CE2	PHE- 142	4.15	0	Hydrophobic	false
CA	CZ	PHE- 142	4.04	0	Hydrophobic	false
CB'	CG	PHE- 142	3.36	0	Hydrophobic	false
CB'	CB	VAL- 144	3.84	0	Hydrophobic	false
C7'	CG2	ILE- 208	3.55	0	Hydrophobic	false
CC	CB	ILE- 208	4.5	0	Hydrophobic	false
C5	CD2	PHE- 220	4.2	0	Hydrophobic	false
C7'	CD2	PHE- 220	3.64	0	Hydrophobic	false
C8	CD2	PHE- 220	3.57	0	Hydrophobic	false
CC	CE2	PHE- 220	4.09	0	Hydrophobic	false
C8	CE1	PHE- 221	4.09	0	Hydrophobic	false