scPDB - 4lsa entry

Protein Data Bank Entry:

PDB ID : 4lsa

Resolution :2.500 Å

Experimental Method : X-ray

Deposition Date : 2013-07-22

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Protein BRASSINOSTEROID INSENSITIVE 1
ID:	BRI1_ARATH
AC:	O22476
Organism:	Arabidopsis thaliana
Reign:	Eukaryota
TaxID:	3702
EC Number:	2.7.10.1

Chains:

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

Ligand binding site composition:

B-Factor:	63.638
Number of residues:	24
Including
Standard Amino Acids:	24
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.330	502.875

% Hydrophobic	% Polar
64.43	35.57
According to VolSite

Ligand :

HET Code:	BLD
Formula:	C28H48O6
Molecular weight:	480.677 g/mol
DrugBank ID:	-
Buried Surface Area:	57.13 %
Polar Surface area:	107.22 Å2

Number of
H-Bond Acceptors:	6
H-Bond Donors:	4
Rings:	4
Aromatic rings:	0
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	5

Mass center Coordinates

X	Y	Z
40.9137	63.5391	19.268

Binding mode :

What is Poseview ?

2D View
3D View

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
C27	CD1	ILE- 540	3.97	0	Hydrophobic	false
C26	CD1	ILE- 563	3.73	0	Hydrophobic	false
C27	CD1	ILE- 563	4.41	0	Hydrophobic	false
C18	CH2	TRP- 564	4.09	0	Hydrophobic	false
C20	CZ3	TRP- 564	4.32	0	Hydrophobic	false
C27	CE3	TRP- 564	3.82	0	Hydrophobic	false
C24	CZ3	TRP- 564	3.85	0	Hydrophobic	false
C16	CE2	TYR- 597	4.17	0	Hydrophobic	false
C22	CZ	TYR- 597	3.95	0	Hydrophobic	false
C28	CZ	TYR- 597	3.87	0	Hydrophobic	false
O22	OH	TYR- 597	3.37	127	H-Bond (Ligand Donor)	false
C06	CE2	TYR- 599	4.33	0	Hydrophobic	false
C15	CD2	TYR- 599	3.44	0	Hydrophobic	false
C16	CB	TYR- 599	4.14	0	Hydrophobic	false
C07	CE2	TYR- 599	4.05	0	Hydrophobic	false
C27	CD2	LEU- 615	4.16	0	Hydrophobic	false
C28	CD1	LEU- 615	4.04	0	Hydrophobic	false
C06	CZ	TYR- 642	4.5	0	Hydrophobic	false
C07	CE1	TYR- 642	3.61	0	Hydrophobic	false
C15	CB	TYR- 642	4.4	0	Hydrophobic	false
C25	CB	THR- 646	4.31	0	Hydrophobic	false
C27	CG2	THR- 646	4.15	0	Hydrophobic	false
O23	N	SER- 647	2.95	164.59	H-Bond (Protein Donor)	false
C26	CG	PRO- 648	4.47	0	Hydrophobic	false
C21	CE	MET- 657	3.9	0	Hydrophobic	false
C26	CE	MET- 657	3.66	0	Hydrophobic	false
C11	CG	PHE- 681	4.27	0	Hydrophobic	false
C12	CD2	PHE- 681	3.93	0	Hydrophobic	false
C21	CE2	PHE- 681	3.78	0	Hydrophobic	false
C19	CD1	ILE- 682	4.02	0	Hydrophobic	false
C19	CB	ASN- 705	4	0	Hydrophobic	false
C02	CB	ASN- 705	3.96	0	Hydrophobic	false
C19	CD1	ILE- 706	4.3	0	Hydrophobic	false
C02	CG2	THR- 729	4.23	0	Hydrophobic	false
C03	CB	THR- 729	4.4	0	Hydrophobic	false