scPDB - 1fm8 entry

Protein Data Bank Entry:

PDB ID : 1fm8

Resolution :2.300 Å

Experimental Method : X-ray

Deposition Date : 2000-08-16

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Chalcone--flavonone isomerase 1
ID:	CFI1_MEDSA
AC:	P28012
Organism:	Medicago sativa
Reign:	Eukaryota
TaxID:	3879
EC Number:	5.5.1.6

Chains:

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

Ligand binding site composition:

B-Factor:	55.945
Number of residues:	27
Including
Standard Amino Acids:	27
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.658	391.500

% Hydrophobic	% Polar
54.31	45.69
According to VolSite

Ligand :

HET Code:	DDC
Formula:	C15H12O3
Molecular weight:	240.254 g/mol
DrugBank ID:	DB04274
Buried Surface Area:	72.83 %
Polar Surface area:	46.53 Å2

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

Mass center Coordinates

X	Y	Z
27.2701	21.7562	33.2601

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
C8	CB	ARG- 36	3.62	0	Hydrophobic	false
C4	CG	ARG- 36	4.06	0	Hydrophobic	false
C12	CG	LEU- 38	4.28	0	Hydrophobic	false
C13	CD1	LEU- 38	3.88	0	Hydrophobic	false
C12	CG	PHE- 47	3.43	0	Hydrophobic	false
C12	CB	PHE- 47	3.35	0	Hydrophobic	false
C8	CG2	THR- 48	4.05	0	Hydrophobic	false
C11	CG2	THR- 48	4.45	0	Hydrophobic	false
O3	OG1	THR- 48	2.92	141.81	H-Bond (Protein Donor)	false
C3	CD1	ILE- 50	3.82	0	Hydrophobic	false
C12	CD1	LEU- 101	3.74	0	Hydrophobic	false
C9	CE1	TYR- 106	3.88	0	Hydrophobic	false
O1	NZ	LYS- 109	3.31	172.2	H-Bond (Protein Donor)	false
C10	CD	LYS- 109	4.14	0	Hydrophobic	false
C6	CG	LYS- 109	3.98	0	Hydrophobic	false
C15	CB	LYS- 109	3.34	0	Hydrophobic	false
C9	CG2	VAL- 110	4.38	0	Hydrophobic	false
C6	CG2	VAL- 110	3.69	0	Hydrophobic	false
C1	CB	ASN- 113	4.34	0	Hydrophobic	false
O2	ND2	ASN- 113	2.89	140.53	H-Bond (Protein Donor)	false
C1	CB	THR- 190	4.48	0	Hydrophobic	false
O2	OG1	THR- 190	2.88	164.93	H-Bond (Ligand Donor)	false
C3	CE	MET- 191	3.75	0	Hydrophobic	false