scPDB - 2bxo entry

Protein Data Bank Entry:

PDB ID : 2bxo

Resolution :2.600 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:	53.742
Number of residues:	27
Including
Standard Amino Acids:	27
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.497	1957.500

% Hydrophobic	% Polar
54.66	45.34
According to VolSite

Ligand :

HET Code:	OPB
Formula:	C19H19N2O3
Molecular weight:	323.366 g/mol
DrugBank ID:	DB03585
Buried Surface Area:	60.66 %
Polar Surface area:	67.74 Å2

Number of
H-Bond Acceptors:	3
H-Bond Donors:	1
Rings:	3
Aromatic rings:	2
Anionic atoms:	1
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	5

Mass center Coordinates

X	Y	Z
33.8744	14.5351	9.62029

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
C21	CG	LYS- 199	3.29	0	Hydrophobic	false
C21	CE1	PHE- 211	4.38	0	Hydrophobic	false
C21	CZ3	TRP- 214	3.84	0	Hydrophobic	false
C14	CD2	LEU- 219	3.83	0	Hydrophobic	false
C16	CD2	LEU- 219	3.46	0	Hydrophobic	false
C14	CD	ARG- 222	4.4	0	Hydrophobic	false
O3	NH1	ARG- 222	3.26	121.99	H-Bond (Protein Donor)	false
C15	CE2	PHE- 223	3.41	0	Hydrophobic	false
C17	CD1	LEU- 238	3.91	0	Hydrophobic	false
C11	CD1	LEU- 238	3.59	0	Hydrophobic	false
O5	NE2	HIS- 242	3.05	122.61	H-Bond (Ligand Donor)	false
O9	O	ARG- 257	2.59	143.46	H-Bond (Ligand Donor)	false
C10	CB	ARG- 257	4.23	0	Hydrophobic	false
C9	CG	LEU- 260	4.42	0	Hydrophobic	false
C10	CD2	LEU- 260	3.59	0	Hydrophobic	false
C16	CD1	ILE- 264	4.27	0	Hydrophobic	false
C8	CB	SER- 287	3.79	0	Hydrophobic	false
C8	CB	ILE- 290	4.35	0	Hydrophobic	false
C14	CG2	ILE- 290	4.08	0	Hydrophobic	false
C13	CB	ALA- 291	4.31	0	Hydrophobic	false
C7	CB	ALA- 291	3.55	0	Hydrophobic	false