scPDB - 1hk1 entry

Protein Data Bank Entry:

PDB ID : 1hk1

Resolution :2.650 Å

Experimental Method : X-ray

Deposition Date : 2003-03-05

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:	48.087
Number of residues:	30
Including
Standard Amino Acids:	30
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.426	2079.000

% Hydrophobic	% Polar
52.11	47.89
According to VolSite

Ligand :

HET Code:	T44
Formula:	C15H10I4NO4
Molecular weight:	775.862 g/mol
DrugBank ID:	DB00451
Buried Surface Area:	55.44 %
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
-7.77208	-0.234583	13.3997

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
O4'	OH	TYR- 150	3.16	150.88	H-Bond (Protein Donor)	false
I5'	CE2	TYR- 150	3.51	0	Hydrophobic	false
O10	NZ	LYS- 199	2.77	158.13	H-Bond (Protein Donor)	false
O10	NZ	LYS- 199	2.77	0	Ionic (Protein Cationic)	false
I3	CZ	PHE- 211	4.39	0	Hydrophobic	false
C7	CH2	TRP- 214	4.07	0	Hydrophobic	false
I3	CZ3	TRP- 214	4.14	0	Hydrophobic	false
I3	CB	ALA- 215	4.4	0	Hydrophobic	false
C7	CD	ARG- 218	3.24	0	Hydrophobic	false
C1	CG	ARG- 218	3.69	0	Hydrophobic	false
I5	CD2	LEU- 219	4.28	0	Hydrophobic	false
C4	CD2	LEU- 219	3.51	0	Hydrophobic	false
I3	CD2	LEU- 238	3.45	0	Hydrophobic	false
C4	CD2	LEU- 238	4.14	0	Hydrophobic	false
C2'	CD1	LEU- 238	3.49	0	Hydrophobic	false
O4'	NE	ARG- 257	2.93	123.19	H-Bond (Protein Donor)	false
O4'	NH2	ARG- 257	2.65	128.79	H-Bond (Protein Donor)	false
I3'	CG	ARG- 257	4.33	0	Hydrophobic	false
I3'	CD2	LEU- 260	4.11	0	Hydrophobic	false
I5'	CB	ALA- 291	4.42	0	Hydrophobic	false
C5'	CB	ALA- 291	3.79	0	Hydrophobic	false
I5	CG2	VAL- 293	4.32	0	Hydrophobic	false