scPDB - 4ot2 entry

Protein Data Bank Entry:

PDB ID : 4ot2

Resolution :2.420 Å

Experimental Method : X-ray

Deposition Date : 2014-02-13

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_HORSE
AC:	P35747
Organism:	Equus caballus
Reign:	Eukaryota
TaxID:	9796
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	51.948
Number of residues:	23
Including
Standard Amino Acids:	23
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.988	594.000

% Hydrophobic	% Polar
56.25	43.75
According to VolSite

Ligand :

HET Code:	NPS
Formula:	C14H13O3
Molecular weight:	229.251 g/mol
DrugBank ID:	DB00788
Buried Surface Area:	59 %
Polar Surface area:	49.36 Å2

Number of
H-Bond Acceptors:	3
H-Bond Donors:	0
Rings:	2
Aromatic rings:	2
Anionic atoms:	1
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	3

Mass center Coordinates

X	Y	Z
30.3817	12.0507	85.5455

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
DuAr	CZ	ARG- 208	3.91	52.76	Pi/Cation	false
C3	CG	ARG- 208	3.69	0	Hydrophobic	false
C10	CB	ALA- 209	4.16	0	Hydrophobic	false
C7	CB	ALA- 212	4.17	0	Hydrophobic	false
C5	CB	ALA- 212	3.62	0	Hydrophobic	false
C4	CB	ALA- 212	3.58	0	Hydrophobic	false
C12	CB	ASP- 323	4.41	0	Hydrophobic	false
C10	CD1	LEU- 346	3.95	0	Hydrophobic	false
C11	CB	LEU- 346	3.87	0	Hydrophobic	false
C13	CD2	LEU- 346	3.74	0	Hydrophobic	false
C13	CB	ALA- 349	4.38	0	Hydrophobic	false
OXT	NZ	LYS- 350	3.61	0	Ionic (Protein Cationic)	false
C8	CD	LYS- 350	4.06	0	Hydrophobic	false
C11	CG	LYS- 350	3.55	0	Hydrophobic	false
OXT	OG	SER- 479	3.19	171.73	H-Bond (Protein Donor)	false
C10	CB	LEU- 480	4.05	0	Hydrophobic	false
OXT	N	LEU- 480	3.39	129.26	H-Bond (Protein Donor)	false
C14	CB	ALA- 481	4.01	0	Hydrophobic	false