scPDB - 2ceo entry

Protein Data Bank Entry:

PDB ID : 2ceo

Resolution :2.800 Å

Experimental Method : X-ray

Deposition Date : 2006-02-08

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Thyroxine-binding globulin
ID:	THBG_HUMAN
AC:	P05543
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:	7.776
Number of residues:	27
Including
Standard Amino Acids:	27
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.960	590.625

% Hydrophobic	% Polar
53.71	46.29
According to VolSite

Ligand :

HET Code:	T44
Formula:	C15H10I4NO4
Molecular weight:	775.862 g/mol
DrugBank ID:	DB00451
Buried Surface Area:	58.59 %
Polar Surface area:	100.06 Å2

Number of
H-Bond Acceptors:	4
H-Bond Donors:	1
Rings:	2
Aromatic rings:	2
Anionic atoms:	2
Cationic atoms:	1
Rule of Five Violation:	1
Rotatable Bonds:	5

Mass center Coordinates

X	Y	Z
-21.4253	4.23992	-76.1848

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
I5'	CB	SER- 23	4.49	0	Hydrophobic	false
I5'	CB	ALA- 27	3.77	0	Hydrophobic	false
C1	CD2	LEU- 246	3.69	0	Hydrophobic	false
C2	CD2	LEU- 246	3.38	0	Hydrophobic	false
I5	CD1	LEU- 248	3.99	0	Hydrophobic	false
C1'	CB	LEU- 269	4.28	0	Hydrophobic	false
I5'	CD1	LEU- 269	3.98	0	Hydrophobic	false
C6'	CD1	LEU- 269	3.53	0	Hydrophobic	false
C4'	CG	LYS- 270	4.49	0	Hydrophobic	false
I5	CB	TRP- 272	4.23	0	Hydrophobic	false
N8	OD1	ASN- 273	2.77	164.6	H-Bond (Ligand Donor)	false
I3'	CB	ASN- 273	3.93	0	Hydrophobic	false
I5	CB	ASN- 273	3.88	0	Hydrophobic	false
C5	CB	ASN- 273	4.19	0	Hydrophobic	false
C2'	CB	ASN- 273	3.99	0	Hydrophobic	false
C6	CD1	LEU- 276	4.34	0	Hydrophobic	false
I5	CD1	LEU- 276	4.46	0	Hydrophobic	false
C4	CD1	LEU- 376	4.22	0	Hydrophobic	false
I3	CB	LEU- 376	4.25	0	Hydrophobic	false
O10	NE	ARG- 378	3.23	141.67	H-Bond (Protein Donor)	false
I3	CG	ARG- 381	3.71	0	Hydrophobic	false
I5'	CB	ARG- 381	4.44	0	Hydrophobic	false
C4'	CD	ARG- 381	3.85	0	Hydrophobic	false
C5'	CB	ARG- 381	4.12	0	Hydrophobic	false