scPDB - 2mwg entry

Protein Data Bank Entry:

PDB ID : 2mwg

Resolution : Å

Experimental Method : NMR

Deposition Date : 2014-11-07

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Blue-light photoreceptor
ID:	PHOT_BACSU
AC:	O34627
Organism:	Bacillus subtilis
Reign:	Bacteria
TaxID:	224308
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	0.000
Number of residues:	30
Including
Standard Amino Acids:	30
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.073	688.500

% Hydrophobic	% Polar
57.35	42.65
According to VolSite

Ligand :

HET Code:	FMN
Formula:	C17H19N4O9P
Molecular weight:	454.328 g/mol
DrugBank ID:	DB03247
Buried Surface Area:	48.79 %
Polar Surface area:	217.05 Å2

Number of
H-Bond Acceptors:	12
H-Bond Donors:	4
Rings:	3
Aromatic rings:	1
Anionic atoms:	2
Cationic atoms:	0
Rule of Five Violation:	1
Rotatable Bonds:	7

Mass center Coordinates

X	Y	Z
97.6815	39.4747	81.2763

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
C6	CG2	VAL- 28	4.48	0	Hydrophobic	false
C7M	CG2	THR- 30	3.85	0	Hydrophobic	false
O3'	ND2	ASN- 61	3.35	156.2	H-Bond (Protein Donor)	false
C6	SG	CYS- 62	4.31	0	Hydrophobic	false
C9A	CB	CYS- 62	4.29	0	Hydrophobic	false
C2'	CB	CYS- 62	4.29	0	Hydrophobic	false
O4'	NE2	GLN- 66	2.9	123.91	H-Bond (Protein Donor)	false
O2	ND2	ASN- 94	3.12	143.01	H-Bond (Protein Donor)	false
N3	OD1	ASN- 94	3.41	151.93	H-Bond (Ligand Donor)	false
O4	ND2	ASN- 104	3.36	121.7	H-Bond (Protein Donor)	false
C6	CD1	LEU- 106	4.22	0	Hydrophobic	false
C1'	CD2	LEU- 106	4.43	0	Hydrophobic	false
C9A	CD2	LEU- 106	3.83	0	Hydrophobic	false
C8	CD1	ILE- 108	4.02	0	Hydrophobic	false