scPDB - 2bun entry

Protein Data Bank Entry:

PDB ID : 2bun

Resolution : Å

Experimental Method : NMR

Deposition Date : 2005-06-15

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	AppA protein
ID:	Q53119_RHOSH
AC:	Q53119
Organism:	Rhodobacter sphaeroides
Reign:	Bacteria
TaxID:	1063
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	10.000
Number of residues:	31
Including
Standard Amino Acids:	31
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.886	381.375

% Hydrophobic	% Polar
54.87	45.13
According to VolSite

Ligand :

HET Code:	FAD
Formula:	C27H31N9O15P2
Molecular weight:	783.534 g/mol
DrugBank ID:	DB03147
Buried Surface Area:	41.01 %
Polar Surface area:	381.7 Å2

Number of
H-Bond Acceptors:	22
H-Bond Donors:	7
Rings:	6
Aromatic rings:	3
Anionic atoms:	2
Cationic atoms:	0
Rule of Five Violation:	3
Rotatable Bonds:	13

Mass center Coordinates

X	Y	Z
0.433981	4.59825	10.9213

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
C7M	CZ	TYR- 21	4.25	0	Hydrophobic	false
C8M	CD1	ILE- 37	3.39	0	Hydrophobic	false
C2'	CG2	ILE- 37	4.3	0	Hydrophobic	false
C8	CG2	ILE- 37	3.61	0	Hydrophobic	false
O5'	OG1	THR- 40	3.22	145.07	H-Bond (Protein Donor)	false
C4'	CG2	THR- 40	3.81	0	Hydrophobic	false
N3	OD1	ASN- 45	2.64	156.73	H-Bond (Ligand Donor)	false
C7M	CZ	PHE- 61	3.44	0	Hydrophobic	false
C6	CG	GLN- 63	4.08	0	Hydrophobic	false
C1'	CG1	ILE- 79	3.78	0	Hydrophobic	false
C9	CG2	ILE- 79	3.6	0	Hydrophobic	false
C8M	CD	ARG- 84	3.73	0	Hydrophobic	false
C7M	CB	HIS- 85	4.09	0	Hydrophobic	false
C8M	CB	HIS- 85	4	0	Hydrophobic	false