scPDB - 2bxa entry

Protein Data Bank Entry:

PDB ID : 2bxa

Resolution :2.350 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:	48.911
Number of residues:	24
Including
Standard Amino Acids:	24
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.641	509.625

% Hydrophobic	% Polar
59.60	40.40
According to VolSite

Ligand :

HET Code:	C1F
Formula:	C12H14O5
Molecular weight:	238.237 g/mol
DrugBank ID:	DB07517
Buried Surface Area:	64.94 %
Polar Surface area:	93.4 Å2

Number of
H-Bond Acceptors:	4
H-Bond Donors:	0
Rings:	1
Aromatic rings:	1
Anionic atoms:	2
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	6

Mass center Coordinates

X	Y	Z
4.83206	-11.0566	7.17753

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
O2	OH	TYR- 150	2.57	165.84	H-Bond (Protein Donor)	false
O4	NZ	LYS- 199	2.66	166.44	H-Bond (Protein Donor)	false
O4	NZ	LYS- 199	2.66	0	Ionic (Protein Cationic)	false
C7	CD1	LEU- 219	4.39	0	Hydrophobic	false
C12	CD2	LEU- 219	3.88	0	Hydrophobic	false
O3	CZ	ARG- 222	3.89	0	Ionic (Protein Cationic)	false
O3	NH2	ARG- 222	2.91	132.13	H-Bond (Protein Donor)	false
C12	CE2	PHE- 223	3.87	0	Hydrophobic	false
C4	CD2	LEU- 238	4.16	0	Hydrophobic	false
O1	NE2	HIS- 242	2.59	161.35	H-Bond (Protein Donor)	false
O2	NE	ARG- 257	3.06	127.4	H-Bond (Protein Donor)	false
O2	NH2	ARG- 257	3.13	126.44	H-Bond (Protein Donor)	false
O2	CZ	ARG- 257	3.46	0	Ionic (Protein Cationic)	false
C6	CD2	LEU- 260	3.94	0	Hydrophobic	false
C7	CD2	LEU- 260	3.88	0	Hydrophobic	false
C7	CD1	ILE- 264	3.45	0	Hydrophobic	false
C11	CG2	ILE- 290	3.73	0	Hydrophobic	false
C6	CB	ALA- 291	4.48	0	Hydrophobic	false
C9	CB	ALA- 291	4.18	0	Hydrophobic	false