scPDB - 2xfs entry

Protein Data Bank Entry:

PDB ID : 2xfs

Resolution :1.800 Å

Experimental Method : X-ray

Deposition Date : 2010-05-26

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Uncharacterized protein
ID:	Q8KRB7_STRCL
AC:	Q8KRB7
Organism:	Streptomyces clavuligerus
Reign:	Bacteria
TaxID:	1901
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	15.668
Number of residues:	32
Including
Standard Amino Acids:	29
Non Standard Amino Acids:	0
Water Molecules:	3
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.346	1086.750

% Hydrophobic	% Polar
45.34	54.66
According to VolSite

Ligand :

HET Code:	J01
Formula:	C8H8NO5
Molecular weight:	198.153 g/mol
DrugBank ID:	DB00766
Buried Surface Area:	65.01 %
Polar Surface area:	89.9 Å2

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

Mass center Coordinates

X	Y	Z
18.8721	4.28142	66.8924

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
C7	CB	ALA- 173	4.2	0	Hydrophobic	false
C7	CG2	THR- 209	4.47	0	Hydrophobic	false
O3	OG1	THR- 209	3.13	151.08	H-Bond (Ligand Donor)	false
C7	CB	SER- 234	4.09	0	Hydrophobic	false
O3	OG	SER- 234	3.48	167.66	H-Bond (Protein Donor)	false
O4	OH	TYR- 359	2.73	172.91	H-Bond (Protein Donor)	false
C7	CB	ALA- 376	4.21	0	Hydrophobic	false
C4	CB	SER- 378	4.38	0	Hydrophobic	false
C4	SD	MET- 383	3.9	0	Hydrophobic	false
C4	CZ	PHE- 385	4.21	0	Hydrophobic	false
O4	NH1	ARG- 418	3.39	124.72	H-Bond (Protein Donor)	false
O4	NH2	ARG- 418	2.69	152.72	H-Bond (Protein Donor)	false
O4	CZ	ARG- 418	3.44	0	Ionic (Protein Cationic)	false
O3	O	HOH- 2130	2.85	179.98	H-Bond (Protein Donor)	false
O5	O	HOH- 2247	2.93	166.14	H-Bond (Protein Donor)	false