scPDB - 4m0c entry

Protein Data Bank Entry:

PDB ID : 4m0c

Resolution :2.070 Å

Experimental Method : X-ray

Deposition Date : 2013-08-01

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_BACAN
AC:	Q81UB2
Organism:	Bacillus anthracis
Reign:	Bacteria
TaxID:	1392
EC Number:	/

Chains:

Chain Name:	Percentage of Residues within binding site
A	21 %
B	79 %

Ligand binding site composition:

B-Factor:	30.117
Number of residues:	34
Including
Standard Amino Acids:	33
Non Standard Amino Acids:	0
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.566	411.750

% Hydrophobic	% Polar
39.34	60.66
According to VolSite

Ligand :

HET Code:	FMN
Formula:	C17H19N4O9P
Molecular weight:	454.328 g/mol
DrugBank ID:	DB03247
Buried Surface Area:	60.93 %
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
22.5167	1.87271	-26.8627

Binding mode :

What is Poseview ?

2D View
3D View

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
O1P	NE2	HIS- 10	3.32	132.37	H-Bond (Protein Donor)	false
O2P	NE2	HIS- 10	2.65	157.43	H-Bond (Protein Donor)	false
O1P	OG	SER- 18	2.66	139.59	H-Bond (Protein Donor)	false
O3P	N	VAL- 19	2.82	158.91	H-Bond (Protein Donor)	false
O1P	OG	SER- 20	2.63	167.39	H-Bond (Protein Donor)	false
O1P	N	SER- 20	2.79	167.37	H-Bond (Protein Donor)	false
C7M	CD1	ILE- 54	3.69	0	Hydrophobic	false
C8M	CD2	LEU- 59	4.22	0	Hydrophobic	false
C7M	CZ3	TRP- 62	3.48	0	Hydrophobic	false
C5'	CB	PRO- 100	3.92	0	Hydrophobic	false
O2'	O	LEU- 101	2.71	155.43	H-Bond (Ligand Donor)	false
C6	CB	HIS- 102	3.99	0	Hydrophobic	false
N5	N	ASN- 103	2.88	175.25	H-Bond (Protein Donor)	false
O4	N	PHE- 104	3.07	124.2	H-Bond (Protein Donor)	false
C4'	CB	ALA- 146	4.1	0	Hydrophobic	false
N1	N	GLY- 148	3.05	145.94	H-Bond (Protein Donor)	false
O2'	N	GLY- 148	3.27	131.66	H-Bond (Protein Donor)	false
O2	N	GLY- 149	2.69	159.07	H-Bond (Protein Donor)	false
N3	OH	TYR- 151	2.77	134.24	H-Bond (Ligand Donor)	false
O4'	OG1	THR- 187	2.88	164.72	H-Bond (Protein Donor)	false