scPDB - 1kf6 entry

Protein Data Bank Entry:

PDB ID : 1kf6

Resolution :2.700 Å

Experimental Method : X-ray

Deposition Date : 2001-11-19

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Fumarate reductase iron-sulfur subunit	Fumarate reductase subunit C	Fumarate reductase subunit D
ID:	FRDB_ECOLI	FRDC_ECOLI	FRDD_ECOLI
AC:	P0AC47	P0A8Q0	P0A8Q3
Organism:	Escherichia coli
Reign:	Bacteria
TaxID:	83333
EC Number:	1.3.5.1	/

Chains:

Chain Name:	Percentage of Residues within binding site
B	30 %
C	35 %
D	35 %

Ligand binding site composition:

B-Factor:	41.950
Number of residues:	23
Including
Standard Amino Acids:	23
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.733	428.625

% Hydrophobic	% Polar
59.84	40.16
According to VolSite

Ligand :

HET Code:	HQO
Formula:	C16H21NO2
Molecular weight:	259.343 g/mol
DrugBank ID:	DB07918
Buried Surface Area:	56.75 %
Polar Surface area:	45.69 Å2

Number of
H-Bond Acceptors:	2
H-Bond Donors:	1
Rings:	2
Aromatic rings:	2
Anionic atoms:	1
Cationic atoms:	1
Rule of Five Violation:	0
Rotatable Bonds:	6

Mass center Coordinates

X	Y	Z
27.6065	16.0615	-53.2866

Binding mode :

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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
O4	NE1	TRP- 14	2.59	155.68	H-Bond (Protein Donor)	false
C15	CZ2	TRP- 14	4.03	0	Hydrophobic	false
C12	CE2	PHE- 17	4.03	0	Hydrophobic	false
C13	CZ	PHE- 17	4.41	0	Hydrophobic	false
O1	OE1	GLU- 29	2.97	145.4	H-Bond (Ligand Donor)	false
C8	CB	HIS- 84	4.41	0	Hydrophobic	false
C12	CH2	TRP- 86	3.72	0	Hydrophobic	false
C13	CZ3	TRP- 86	4.13	0	Hydrophobic	false
C14	CZ2	TRP- 86	4.18	0	Hydrophobic	false
C16	CB	ALA- 90	4.36	0	Hydrophobic	false
C17	CB	ALA- 93	4.17	0	Hydrophobic	false
C9	CB	THR- 205	3.98	0	Hydrophobic	false
C2	CB	PHE- 206	3.85	0	Hydrophobic	false
C11	CD1	PHE- 206	3.51	0	Hydrophobic	false
O4	NE2	GLN- 225	3.42	164.06	H-Bond (Protein Donor)	false
O4	NZ	LYS- 228	3.1	130.39	H-Bond (Protein Donor)	false