scPDB - 4luh entry

Protein Data Bank Entry:

PDB ID : 4luh

Resolution :2.200 Å

Experimental Method : X-ray

Deposition Date : 2013-07-25

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_SHEEP
AC:	P14639
Organism:	Ovis aries
Reign:	Eukaryota
TaxID:	9940
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	37.069
Number of residues:	20
Including
Standard Amino Acids:	17
Non Standard Amino Acids:	1
Water Molecules:	2
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.125	735.750

% Hydrophobic	% Polar
38.99	61.01
According to VolSite

Ligand :

HET Code:	DIU
Formula:	C7H3I2O3
Molecular weight:	388.906 g/mol
DrugBank ID:	DB04674
Buried Surface Area:	50.41 %
Polar Surface area:	60.36 Å2

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

Mass center Coordinates

X	Y	Z
53.4279	-19.5315	19.1784

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
C2	CG	ARG- 194	4.18	0	Hydrophobic	false
C3	CD2	LEU- 197	3.54	0	Hydrophobic	false
I1	CD2	LEU- 197	3.77	0	Hydrophobic	false
I2	CG	LEU- 197	4.04	0	Hydrophobic	false
C4	CD2	LEU- 197	3.67	0	Hydrophobic	false
O1	NE	ARG- 198	3.02	171.31	H-Bond (Protein Donor)	false
O2	NH2	ARG- 198	2.55	134.23	H-Bond (Protein Donor)	false
O1	CZ	ARG- 198	3.74	0	Ionic (Protein Cationic)	false
O2	CZ	ARG- 198	3.3	0	Ionic (Protein Cationic)	false
C6	CG	ARG- 198	3.75	0	Hydrophobic	false
I2	CB	SER- 201	4.04	0	Hydrophobic	false
I2	CD1	LEU- 210	3.58	0	Hydrophobic	false
C6	CD1	LEU- 210	3.68	0	Hydrophobic	false
I1	CZ2	TRP- 213	4.18	0	Hydrophobic	false
I2	CD2	TRP- 213	3.68	0	Hydrophobic	false
C4	CE2	TRP- 213	3.17	0	Hydrophobic	false
I1	CB	ASP- 450	3.88	0	Hydrophobic	false
I1	CB	SER- 453	4.1	0	Hydrophobic	false
I1	CD2	LEU- 454	3.61	0	Hydrophobic	false
I2	CD2	LEU- 480	4.42	0	Hydrophobic	false