scPDB - 4ozt entry

Protein Data Bank Entry:

PDB ID : 4ozt

Resolution :2.700 Å

Experimental Method : X-ray

Deposition Date : 2014-02-19

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Ecdysone receptor, putative
ID:	E0VVT4_PEDHC
AC:	E0VVT4
Organism:	Pediculus humanus subsp. corporis
Reign:	Eukaryota
TaxID:	121224
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	46.729
Number of residues:	39
Including
Standard Amino Acids:	39
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.580	499.500

% Hydrophobic	% Polar
56.08	43.92
According to VolSite

Ligand :

HET Code:	P1A
Formula:	C27H44O6
Molecular weight:	464.635 g/mol
DrugBank ID:	-
Buried Surface Area:	75.46 %
Polar Surface area:	118.22 Å2

Number of
H-Bond Acceptors:	6
H-Bond Donors:	5
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
11.5104	-54.8481	4.08197

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
O3	O	GLU- 303	2.54	151.68	H-Bond (Ligand Donor)	false
O2	O	GLU- 303	3.28	176.48	H-Bond (Ligand Donor)	false
C4	CG	PRO- 305	4.46	0	Hydrophobic	false
C24	CG2	ILE- 331	4.4	0	Hydrophobic	false
C26	CG2	ILE- 331	4.13	0	Hydrophobic	false
C16	CG2	ILE- 331	3.67	0	Hydrophobic	false
C26	CG2	THR- 332	3.94	0	Hydrophobic	false
C4	CG2	ILE- 334	4.18	0	Hydrophobic	false
O14	OG1	THR- 335	2.97	155.69	H-Bond (Ligand Donor)	false
C23	CG2	THR- 335	4.43	0	Hydrophobic	false
C25	CG2	THR- 335	4.19	0	Hydrophobic	false
C26	CB	THR- 335	3.67	0	Hydrophobic	false
C2	CG2	THR- 338	4.15	0	Hydrophobic	false
C9	CG2	THR- 338	4.3	0	Hydrophobic	false
O14	OG1	THR- 338	3.43	164.07	H-Bond (Protein Donor)	false
C3	CD1	LEU- 341	4.37	0	Hydrophobic	false
C12	CG	MET- 372	3.65	0	Hydrophobic	false
C21	CG	MET- 372	3.92	0	Hydrophobic	false
C23	CE	MET- 372	3.98	0	Hydrophobic	false
C21	SD	MET- 373	4.4	0	Hydrophobic	false
O2	NH1	ARG- 375	2.85	144.84	H-Bond (Protein Donor)	false
C2	CB	ARG- 375	3.94	0	Hydrophobic	false
C18	CB	MET- 376	4.03	0	Hydrophobic	false
C11	CB	MET- 376	3.83	0	Hydrophobic	false
C21	CE	MET- 376	3.83	0	Hydrophobic	false
C1	CG	ARG- 379	4.13	0	Hydrophobic	false
C19	CG	ARG- 379	3.94	0	Hydrophobic	false
C19	CG2	ILE- 387	4.04	0	Hydrophobic	false
C18	CG2	ILE- 387	4.31	0	Hydrophobic	false
C19	CD1	PHE- 389	4.29	0	Hydrophobic	false
C18	CE1	PHE- 389	3.92	0	Hydrophobic	false
C15	CZ	PHE- 389	3.45	0	Hydrophobic	false
O6	N	ALA- 390	3.01	169.93	H-Bond (Protein Donor)	false
C4	CB	ALA- 390	4.16	0	Hydrophobic	false
C22	CE2	TYR- 400	4.39	0	Hydrophobic	false
O20	OH	TYR- 400	2.79	140.46	H-Bond (Protein Donor)	false
C27	CE	MET- 405	4.35	0	Hydrophobic	false
C26	CE	MET- 405	4.32	0	Hydrophobic	false
C26	CD2	LEU- 508	4.43	0	Hydrophobic	false
C27	CD2	LEU- 508	3.89	0	Hydrophobic	false
C26	CD1	LEU- 512	4.18	0	Hydrophobic	false
C27	CZ3	TRP- 516	4	0	Hydrophobic	false