scPDB - 2fmn entry

Protein Data Bank Entry:

PDB ID : 2fmn

Resolution :2.050 Å

Experimental Method : X-ray

Deposition Date : 2006-01-09

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	5,10-methylenetetrahydrofolate reductase
ID:	METF_ECOLI
AC:	P0AEZ1
Organism:	Escherichia coli
Reign:	Bacteria
TaxID:	83333
EC Number:	1.5.1.20

Chains:

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

Ligand binding site composition:

B-Factor:	35.189
Number of residues:	25
Including
Standard Amino Acids:	24
Non Standard Amino Acids:	1
Water Molecules:	0
Cofactors:	FAD
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.988	722.250

% Hydrophobic	% Polar
58.88	41.12
According to VolSite

Ligand :

HET Code:	4HF
Formula:	C19H21N5O6S
Molecular weight:	447.465 g/mol
DrugBank ID:	-
Buried Surface Area:	55.82 %
Polar Surface area:	217.11 Å2

Number of
H-Bond Acceptors:	9
H-Bond Donors:	4
Rings:	3
Aromatic rings:	1
Anionic atoms:	2
Cationic atoms:	0
Rule of Five Violation:	1
Rotatable Bonds:	9

Mass center Coordinates

X	Y	Z
-59.4706	-25.0199	25.903

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
CG	CE2	PHE- 30	3.91	0	Hydrophobic	false
C5	CG2	THR- 59	4.4	0	Hydrophobic	false
N3	OD1	ASP- 120	3.21	131.71	H-Bond (Ligand Donor)	false
N3	OD2	ASP- 120	2.67	161.67	H-Bond (Ligand Donor)	false
N2	OD1	ASP- 120	2.98	142.81	H-Bond (Ligand Donor)	false
N1	NE2	GLN- 183	3.14	167.26	H-Bond (Protein Donor)	false
N8	OE1	GLN- 183	2.67	167.31	H-Bond (Ligand Donor)	false
C10	CD2	PHE- 184	4.36	0	Hydrophobic	false
OX2	NE2	GLN- 219	2.67	153.28	H-Bond (Protein Donor)	false
C9	CZ	PHE- 223	3.76	0	Hydrophobic	false
DuAr	DuAr	PHE- 223	3.97	0	Aromatic Face/Face	false
C10	CG	TYR- 275	3.97	0	Hydrophobic	false
C7	CE2	TYR- 275	3.29	0	Hydrophobic	false
S2'	CD2	LEU- 277	3.4	0	Hydrophobic	false
C5	C9A	FAD- 395	3.9	0	Hydrophobic	false
C7	C8	FAD- 395	4.03	0	Hydrophobic	false