scPDB - 2bxf entry

Protein Data Bank Entry:

PDB ID : 2bxf

Resolution :2.950 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
B	100 %

Ligand binding site composition:

B-Factor:	56.352
Number of residues:	30
Including
Standard Amino Acids:	30
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.186	526.500

% Hydrophobic	% Polar
57.05	42.95
According to VolSite

Ligand :

HET Code:	DZP
Formula:	C16H13ClN2O
Molecular weight:	284.740 g/mol
DrugBank ID:	DB00829
Buried Surface Area:	75.1 %
Polar Surface area:	32.67 Å2

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

Mass center Coordinates

X	Y	Z
54.7428	35.8999	74.0903

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
C2	CB	PRO- 384	4.3	0	Hydrophobic	false
C11	CB	LEU- 387	3.31	0	Hydrophobic	false
C1	CG1	ILE- 388	4.04	0	Hydrophobic	false
C14	CD1	ILE- 388	4.31	0	Hydrophobic	false
CL	CD1	ILE- 388	4.46	0	Hydrophobic	false
C3	CD1	ILE- 388	3.42	0	Hydrophobic	false
CL	CB	ASN- 391	3.79	0	Hydrophobic	false
C9	CB	ASN- 391	3.47	0	Hydrophobic	false
C14	CB	ASN- 391	3.5	0	Hydrophobic	false
CL	SG	CYS- 392	3.48	0	Hydrophobic	false
O1	OH	TYR- 411	2.97	163.96	H-Bond (Protein Donor)	false
C7	CB	VAL- 433	3.9	0	Hydrophobic	false
CL	CG1	VAL- 433	4.38	0	Hydrophobic	false
C8	CG1	VAL- 433	3.63	0	Hydrophobic	false
CL	SG	CYS- 438	3.68	0	Hydrophobic	false
C3	CB	ALA- 449	4.17	0	Hydrophobic	false
C3	CB	GLU- 450	3.62	0	Hydrophobic	false
C4	CD2	LEU- 453	3.32	0	Hydrophobic	false
C1	CD	ARG- 485	4.29	0	Hydrophobic	false