scPDB - 2xw1 entry

Protein Data Bank Entry:

PDB ID : 2xw1

Resolution :2.500 Å

Experimental Method : X-ray

Deposition Date : 2010-10-28

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:	50.741
Number of residues:	32
Including
Standard Amino Acids:	32
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.813	543.375

% Hydrophobic	% Polar
47.83	52.17
According to VolSite

Ligand :

HET Code:	9NV
Formula:	C17H21N2O4S
Molecular weight:	349.425 g/mol
DrugBank ID:	-
Buried Surface Area:	67.23 %
Polar Surface area:	97.92 Å2

Number of
H-Bond Acceptors:	5
H-Bond Donors:	1
Rings:	2
Aromatic rings:	2
Anionic atoms:	1
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	7

Mass center Coordinates

X	Y	Z
54.5272	35.0983	74.254

Binding mode :

What is Poseview ?

2D View
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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
C18	CG	LEU- 387	3.78	0	Hydrophobic	false
C23	CD1	ILE- 388	4.42	0	Hydrophobic	false
C19	CD1	ILE- 388	3.51	0	Hydrophobic	false
C22	CB	ASN- 391	3.29	0	Hydrophobic	false
C20	CB	ASN- 391	3.71	0	Hydrophobic	false
C19	CB	ASN- 391	3.6	0	Hydrophobic	false
C23	SG	CYS- 392	4.37	0	Hydrophobic	false
C22	SG	CYS- 392	3.78	0	Hydrophobic	false
C12	CD2	LEU- 407	3.84	0	Hydrophobic	false
C13	CD1	LEU- 407	3.92	0	Hydrophobic	false
CG	CD2	LEU- 407	3.47	0	Hydrophobic	false
CG	CD	ARG- 410	3.51	0	Hydrophobic	false
C12	CD2	LEU- 430	4.19	0	Hydrophobic	false
C13	CB	LEU- 430	4.05	0	Hydrophobic	false
C14	CB	VAL- 433	4.33	0	Hydrophobic	false
C23	CG1	VAL- 433	3.34	0	Hydrophobic	false
C23	SG	CYS- 438	4.42	0	Hydrophobic	false
C22	SG	CYS- 438	3.8	0	Hydrophobic	false
C23	CB	ALA- 449	3.87	0	Hydrophobic	false
C13	CD2	LEU- 453	3.65	0	Hydrophobic	false
C16	CD1	LEU- 453	3.8	0	Hydrophobic	false
N	OG	SER- 489	3.28	174.63	H-Bond (Ligand Donor)	false
C	CB	SER- 489	4.4	0	Hydrophobic	false