scPDB - 2v9c entry

Protein Data Bank Entry:

PDB ID : 2v9c

Resolution :2.180 Å

Experimental Method : X-ray

Deposition Date : 2007-08-23

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	FMN-dependent NADH-azoreductase 1
ID:	AZOR1_PSEAE
AC:	Q9I5F3
Organism:	Pseudomonas aeruginosa
Reign:	Bacteria
TaxID:	208964
EC Number:	/

Chains:

Chain Name:	Percentage of Residues within binding site
A	35 %
B	65 %

Ligand binding site composition:

B-Factor:	47.968
Number of residues:	17
Including
Standard Amino Acids:	16
Non Standard Amino Acids:	1
Water Molecules:	0
Cofactors:	FMN
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.907	624.375

% Hydrophobic	% Polar
55.68	44.32
According to VolSite

Ligand :

HET Code:	MRE
Formula:	C15H14N3O2
Molecular weight:	268.291 g/mol
DrugBank ID:	DB08209
Buried Surface Area:	52.86 %
Polar Surface area:	68.09 Å2

Number of
H-Bond Acceptors:	5
H-Bond Donors:	0
Rings:	2
Aromatic rings:	2
Anionic atoms:	1
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	4

Mass center Coordinates

X	Y	Z
34.2003	14.3345	-8.31745

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
C5	CG1	VAL- 56	4.02	0	Hydrophobic	false
C6	CB	PHE- 60	4.07	0	Hydrophobic	false
CHZ	CZ	PHE- 100	4.28	0	Hydrophobic	false
CHX	CE1	TYR- 131	3.96	0	Hydrophobic	false
CHX	CZ	PHE- 173	3.6	0	Hydrophobic	false
CHZ	CZ	PHE- 173	3.68	0	Hydrophobic	false
C2	C1'	FMN- 1213	4.39	0	Hydrophobic	false
C6	C8M	FMN- 1213	4.3	0	Hydrophobic	false
C2'	C1'	FMN- 1213	4.05	0	Hydrophobic	false
C6'	C1'	FMN- 1213	3.67	0	Hydrophobic	false
O	O3'	FMN- 1213	2.68	154.29	H-Bond (Protein Donor)	false