scPDB - 3ixp entry

Protein Data Bank Entry:

PDB ID : 3ixp

Resolution :2.850 Å

Experimental Method : X-ray

Deposition Date : 2009-09-04

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Ecdysone receptor
ID:	B9UCQ4_HELAM
AC:	B9UCQ4
Organism:	Helicoverpa armigera
Reign:	Eukaryota
TaxID:	29058
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	61.154
Number of residues:	36
Including
Standard Amino Acids:	35
Non Standard Amino Acids:	0
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.761	648.000

% Hydrophobic	% Polar
62.50	37.50
According to VolSite

Ligand :

HET Code:	834
Formula:	C23H24ClN3O3
Molecular weight:	425.908 g/mol
DrugBank ID:	-
Buried Surface Area:	78.63 %
Polar Surface area:	65.38 Å2

Number of
H-Bond Acceptors:	4
H-Bond Donors:	1
Rings:	4
Aromatic rings:	3
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	1
Rotatable Bonds:	4

Mass center Coordinates

X	Y	Z
4.6934	65.453	12.9453

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
C24	CE1	PHE- 336	3.86	0	Hydrophobic	false
C13	CG2	ILE- 339	4.18	0	Hydrophobic	false
C13	CG2	THR- 340	3.81	0	Hydrophobic	false
C13	CB	THR- 343	4.12	0	Hydrophobic	false
CL8	CB	SER- 377	4.21	0	Hydrophobic	false
C4	CB	MET- 380	3.52	0	Hydrophobic	false
C37	SD	MET- 381	3.96	0	Hydrophobic	false
C4	CE	MET- 381	3.42	0	Hydrophobic	false
C3	CG2	VAL- 384	3.41	0	Hydrophobic	false
O34	OH	TYR- 408	2.72	144.76	H-Bond (Protein Donor)	false
C24	SD	MET- 413	3.41	0	Hydrophobic	false
C41	CG2	VAL- 416	3.86	0	Hydrophobic	false
C49	CG2	VAL- 416	3.57	0	Hydrophobic	false
C38	CG1	VAL- 416	3.43	0	Hydrophobic	false
C48	CB	ASP- 419	3.97	0	Hydrophobic	false
C37	CD1	LEU- 420	3.76	0	Hydrophobic	false
C38	CB	LEU- 420	4.28	0	Hydrophobic	false
C48	CD1	LEU- 500	4.1	0	Hydrophobic	false
C49	CB	GLN- 503	3.39	0	Hydrophobic	false
CL8	CB	ASN- 504	4.46	0	Hydrophobic	false
C41	CB	ASN- 504	4.46	0	Hydrophobic	false
N18	OD1	ASN- 504	3.4	128.45	H-Bond (Ligand Donor)	false
C28	CG	MET- 507	3.6	0	Hydrophobic	false
C41	SD	MET- 507	3.71	0	Hydrophobic	false
C24	SD	MET- 507	3.41	0	Hydrophobic	false
C28	SG	CYS- 508	4.38	0	Hydrophobic	false
C13	CD1	LEU- 522	3.54	0	Hydrophobic	false
CL8	CH2	TRP- 526	4.13	0	Hydrophobic	false
C13	CZ3	TRP- 526	3.87	0	Hydrophobic	false
C17	CZ3	TRP- 526	4.28	0	Hydrophobic	false