scPDB - 1lke entry

Protein Data Bank Entry:

PDB ID : 1lke

Resolution :1.900 Å

Experimental Method : X-ray

Deposition Date : 2002-04-25

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:	22.573
Number of residues:	27
Including
Standard Amino Acids:	25
Non Standard Amino Acids:	0
Water Molecules:	2
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.978	442.125

% Hydrophobic	% Polar
52.67	47.33
According to VolSite

Ligand :

HET Code:	DOG
Formula:	C23H34O5
Molecular weight:	390.513 g/mol
DrugBank ID:	DB03671
Buried Surface Area:	72.59 %
Polar Surface area:	86.99 Å2

Number of
H-Bond Acceptors:	5
H-Bond Donors:	3
Rings:	5
Aromatic rings:	0
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	1

Mass center Coordinates

X	Y	Z
9.51125	-25.2608	37.397

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
O14	NE2	HIS- 35	2.92	167.69	H-Bond (Protein Donor)	false
C16	CB	TYR- 39	4.07	0	Hydrophobic	false
C15	CG	TYR- 39	3.69	0	Hydrophobic	false
C7	CE1	TYR- 39	4.09	0	Hydrophobic	false
C4	CZ	TYR- 39	3.99	0	Hydrophobic	false
C17	CD	ARG- 58	3.99	0	Hydrophobic	false
O12	ND1	HIS- 86	2.79	163.71	H-Bond (Protein Donor)	false
C11	CB	HIS- 86	3.85	0	Hydrophobic	false
C16	CE1	TYR- 88	4.25	0	Hydrophobic	false
C12	CD1	TYR- 88	3.9	0	Hydrophobic	false
C11	CB	TYR- 88	4.36	0	Hydrophobic	false
C2	CB	TYR- 88	4.14	0	Hydrophobic	false
C2	CB	GLN- 95	4.08	0	Hydrophobic	false
C18	CE2	PHE- 99	4.25	0	Hydrophobic	false
C19	CD2	PHE- 99	4.04	0	Hydrophobic	false
C19	CD2	PHE- 114	4.21	0	Hydrophobic	false
C5	CD2	PHE- 114	4.27	0	Hydrophobic	false
C6	CG	PHE- 114	3.7	0	Hydrophobic	false
C6	CD1	LEU- 127	4.32	0	Hydrophobic	false
C18	CZ2	TRP- 129	3.73	0	Hydrophobic	false
C14	CZ2	TRP- 129	4.31	0	Hydrophobic	false
C8	CH2	TRP- 129	4.02	0	Hydrophobic	false
C7	CZ3	TRP- 129	4.16	0	Hydrophobic	false