scPDB - 4jk4 entry

Protein Data Bank Entry:

PDB ID : 4jk4

Resolution :2.650 Å

Experimental Method : X-ray

Deposition Date : 2013-03-09

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_BOVIN
AC:	P02769
Organism:	Bos taurus
Reign:	Eukaryota
TaxID:	9913
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	45.626
Number of residues:	20
Including
Standard Amino Acids:	20
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.254	1353.375

% Hydrophobic	% Polar
52.37	47.63
According to VolSite

Ligand :

HET Code:	DIU
Formula:	C7H3I2O3
Molecular weight:	388.906 g/mol
DrugBank ID:	DB04674
Buried Surface Area:	58.17 %
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
50.0588	28.1491	38.0902

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
I2	CB	LEU- 115	4.35	0	Hydrophobic	false
C6	CD1	LEU- 115	3.2	0	Hydrophobic	false
I2	CB	PRO- 117	4.38	0	Hydrophobic	false
I1	CE1	TYR- 137	4.09	0	Hydrophobic	false
I2	CE1	TYR- 160	4.38	0	Hydrophobic	false
I1	CG2	ILE- 181	4.26	0	Hydrophobic	false
C4	CG2	ILE- 181	3.58	0	Hydrophobic	false
I1	CG	MET- 184	3.47	0	Hydrophobic	false
O2	NH1	ARG- 185	3.38	148.26	H-Bond (Protein Donor)	false
C2	CG	ARG- 185	3.35	0	Hydrophobic	false
I1	CG2	VAL- 188	4.39	0	Hydrophobic	false