scPDB - 2bxn entry

Protein Data Bank Entry:

PDB ID : 2bxn

Resolution :2.650 Å

Experimental Method : X-ray

Deposition Date : 2005-07-26

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Serum albumin
ID:	ALBU_HUMAN
AC:	P02768
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:	52.380
Number of residues:	39
Including
Standard Amino Acids:	38
Non Standard Amino Acids:	0
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.723	1728.000

% Hydrophobic	% Polar
54.49	45.51
According to VolSite

Ligand :

HET Code:	IDB
Formula:	C20H12I6N2O6
Molecular weight:	1137.746 g/mol
DrugBank ID:	DB04711
Buried Surface Area:	51.27 %
Polar Surface area:	138.46 Å2

Number of
H-Bond Acceptors:	6
H-Bond Donors:	2
Rings:	2
Aromatic rings:	2
Anionic atoms:	2
Cationic atoms:	0
Rule of Five Violation:	1
Rotatable Bonds:	9

Mass center Coordinates

X	Y	Z
29.6796	11.3159	10.1656

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
I1	CD2	LEU- 198	4.19	0	Hydrophobic	false
I1	CG	LYS- 199	4.33	0	Hydrophobic	false
C2	CG	LYS- 199	4	0	Hydrophobic	false
I3	CB	SER- 202	3.5	0	Hydrophobic	false
I2	CZ	PHE- 211	3.98	0	Hydrophobic	false
I3	CD1	PHE- 211	4.3	0	Hydrophobic	false
I1	CZ2	TRP- 214	3.83	0	Hydrophobic	false
I2	CE3	TRP- 214	3.69	0	Hydrophobic	false
I3	CB	TRP- 214	4.42	0	Hydrophobic	false
C5	CB	TRP- 214	3.68	0	Hydrophobic	false
C10	CZ3	TRP- 214	4.04	0	Hydrophobic	false
DuAr	DuAr	TRP- 214	3.56	0	Aromatic Face/Face	false
C19	CG	ARG- 218	3.54	0	Hydrophobic	false
I5	CD2	LEU- 219	3.39	0	Hydrophobic	false
I5	CZ	PHE- 223	4.15	0	Hydrophobic	false
C16	CD1	LEU- 238	4.01	0	Hydrophobic	false
C12	CD1	LEU- 238	3.98	0	Hydrophobic	false
O5	NE2	HIS- 242	3.38	137.21	H-Bond (Protein Donor)	false
O6	CZ	ARG- 257	2.99	0	Ionic (Protein Cationic)	false
I6	CD2	LEU- 260	3.96	0	Hydrophobic	false
I6	CB	SER- 287	4.48	0	Hydrophobic	false
I4	CB	ALA- 291	3.94	0	Hydrophobic	false
C15	CB	ALA- 291	4.37	0	Hydrophobic	false
C13	CB	ALA- 291	3.5	0	Hydrophobic	false