scPDB - 1q4x entry

Protein Data Bank Entry:

PDB ID : 1q4x

Resolution :2.800 Å

Experimental Method : X-ray

Deposition Date : 2003-08-04

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

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
A	100 %

Ligand binding site composition:

B-Factor:	56.998
Number of residues:	41
Including
Standard Amino Acids:	41
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.639	492.750

% Hydrophobic	% Polar
76.03	23.97
According to VolSite

Ligand :

HET Code:	G24
Formula:	C24H23O4
Molecular weight:	375.437 g/mol
DrugBank ID:	DB03788
Buried Surface Area:	77.63 %
Polar Surface area:	69.59 Å2

Number of
H-Bond Acceptors:	4
H-Bond Donors:	1
Rings:	3
Aromatic rings:	3
Anionic atoms:	1
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	7

Mass center Coordinates

X	Y	Z
13.6994	23.679	46.7413

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
CAB	CE1	PHE- 269	3.43	0	Hydrophobic	false
CAE	CB	PHE- 272	4.2	0	Hydrophobic	false
CAB	CB	PHE- 272	3.29	0	Hydrophobic	false
CAC	CG2	THR- 273	3.59	0	Hydrophobic	false
CAE	CG1	ILE- 275	4.21	0	Hydrophobic	false
CAC	CG2	ILE- 276	4.39	0	Hydrophobic	false
CAE	CD1	ILE- 276	3.83	0	Hydrophobic	false
CAY	CD1	ILE- 276	4.02	0	Hydrophobic	false
CAJ	CB	ALA- 279	3.95	0	Hydrophobic	false
CAZ	SD	MET- 310	3.85	0	Hydrophobic	false
CAY	CE	MET- 310	3.91	0	Hydrophobic	false
CAW	CB	MET- 313	4.22	0	Hydrophobic	false
CBB	CB	ALA- 317	4.13	0	Hydrophobic	false
CAW	CB	ALA- 317	4.14	0	Hydrophobic	false
CAT	CB	ALA- 317	4.34	0	Hydrophobic	false
OAI	NH2	ARG- 320	3.12	150.98	H-Bond (Protein Donor)	false
CAT	CB	LEU- 330	4.39	0	Hydrophobic	false
CAJ	CB	LEU- 330	3.84	0	Hydrophobic	false
CAX	CD2	LEU- 330	3.75	0	Hydrophobic	false
CAK	CD1	LEU- 330	3.85	0	Hydrophobic	false
OAU	N	ASN- 331	3.48	140.58	H-Bond (Protein Donor)	false
OAI	N	ASN- 331	2.9	122.94	H-Bond (Protein Donor)	false
CAM	CD1	LEU- 341	3.85	0	Hydrophobic	false
CAO	CG	LEU- 346	3.39	0	Hydrophobic	false
CAM	CD1	LEU- 346	3.73	0	Hydrophobic	false
CBB	CD1	LEU- 346	4.38	0	Hydrophobic	false
CAN	CD1	LEU- 346	3.55	0	Hydrophobic	false
CBA	CD2	LEU- 346	3.34	0	Hydrophobic	false
CBB	CD1	ILE- 353	4.04	0	Hydrophobic	false
OBC	NE2	HIS- 435	2.74	132.15	H-Bond (Ligand Donor)	false