scPDB - 1n46 entry

Protein Data Bank Entry:

PDB ID : 1n46

Resolution :2.200 Å

Experimental Method : X-ray

Deposition Date : 2002-10-30

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:	10.520	10.520	10.520	0.000	10.520	1

List of CHEMBLId :

CHEMBL125381

Binding Site :

Uniprot Annotation

Name:	Thyroid hormone receptor beta
ID:	THB_HUMAN
AC:	P10828
Organism:	Homo sapiens
Reign:	Eukaryota
TaxID:	9606
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	27.414
Number of residues:	40
Including
Standard Amino Acids:	39
Non Standard Amino Acids:	0
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.792	330.750

% Hydrophobic	% Polar
79.59	20.41
According to VolSite

Ligand :

HET Code:	PFA
Formula:	C20H21N3O4
Molecular weight:	367.398 g/mol
DrugBank ID:	DB03181
Buried Surface Area:	81.95 %
Polar Surface area:	91.23 Å2

Number of
H-Bond Acceptors:	5
H-Bond Donors:	2
Rings:	3
Aromatic rings:	2
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	4

Mass center Coordinates

X	Y	Z
5.22981	-19.7056	-27.8143

Binding mode :

What is Poseview ?

2D View
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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
C8	CD1	PHE- 269	4.06	0	Hydrophobic	false
C9	CE1	PHE- 269	3.94	0	Hydrophobic	false
C22	CB	PHE- 272	4.34	0	Hydrophobic	false
C8	CD2	PHE- 272	4	0	Hydrophobic	false
C9	CB	PHE- 272	3.6	0	Hydrophobic	false
C9	CG2	THR- 273	3.75	0	Hydrophobic	false
C7	CG1	ILE- 275	3.9	0	Hydrophobic	false
C9	CD1	ILE- 276	4.27	0	Hydrophobic	false
C7	CD1	ILE- 276	3.31	0	Hydrophobic	false
C22	CD1	ILE- 276	3.87	0	Hydrophobic	false
C5	CB	ALA- 279	3.56	0	Hydrophobic	false
O8	NE	ARG- 282	3.15	128.26	H-Bond (Protein Donor)	false
O8	NH2	ARG- 282	3.13	128.85	H-Bond (Protein Donor)	false
C26	CE	MET- 310	4.38	0	Hydrophobic	false
C29	CE	MET- 310	3.49	0	Hydrophobic	false
C3	CB	MET- 313	3.5	0	Hydrophobic	false
O8	NH1	ARG- 316	2.82	167.23	H-Bond (Protein Donor)	false
C19	CB	ALA- 317	3.84	0	Hydrophobic	false
O9	NH1	ARG- 320	3.07	174.13	H-Bond (Protein Donor)	false
C1	CD2	LEU- 330	3.91	0	Hydrophobic	false
C6	CD1	LEU- 330	4.27	0	Hydrophobic	false
C2	CD2	LEU- 330	3.76	0	Hydrophobic	false
O9	N	ASN- 331	3.16	172.73	H-Bond (Protein Donor)	false
C19	CD1	LEU- 346	4.44	0	Hydrophobic	false
C21	CD1	LEU- 346	4.12	0	Hydrophobic	false
C8	CD2	LEU- 346	4.02	0	Hydrophobic	false
C26	CD2	LEU- 346	3.62	0	Hydrophobic	false
C19	CD1	ILE- 353	3.56	0	Hydrophobic	false
O27	NE2	HIS- 435	2.56	169.34	H-Bond (Protein Donor)	false
C25	SD	MET- 442	4.04	0	Hydrophobic	false
C9	CZ	PHE- 455	4.19	0	Hydrophobic	false