scPDB - 1eyq entry

Protein Data Bank Entry:

PDB ID : 1eyq

Resolution :1.850 Å

Experimental Method : X-ray

Deposition Date : 2000-05-08

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:	43.395
Number of residues:	30
Including
Standard Amino Acids:	29
Non Standard Amino Acids:	0
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.412	502.875

% Hydrophobic	% Polar
55.70	44.30
According to VolSite

Ligand :

HET Code:	NAR
Formula:	C15H11O5
Molecular weight:	271.245 g/mol
DrugBank ID:	DB03467
Buried Surface Area:	72.31 %
Polar Surface area:	89.82 Å2

Number of
H-Bond Acceptors:	5
H-Bond Donors:	2
Rings:	3
Aromatic rings:	2
Anionic atoms:	1
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	1

Mass center Coordinates

X	Y	Z
26.4095	21.7857	32.9777

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	3.61	0	Hydrophobic	false
C5	CG	ARG- 36	4.01	0	Hydrophobic	false
C11	CD2	LEU- 38	4.44	0	Hydrophobic	false
C12	CG	LEU- 38	3.55	0	Hydrophobic	false
C13	CD1	LEU- 38	3.93	0	Hydrophobic	false
C12	CB	PHE- 47	3.95	0	Hydrophobic	false
C8	CG2	THR- 48	3.53	0	Hydrophobic	false
C4	CD1	ILE- 50	3.95	0	Hydrophobic	false
C14	CD1	LEU- 101	3.78	0	Hydrophobic	false
C9	CE1	TYR- 106	3.88	0	Hydrophobic	false
C15	CB	LYS- 109	3.64	0	Hydrophobic	false
C10	CB	LYS- 109	4	0	Hydrophobic	false
C14	CG	LYS- 109	3.6	0	Hydrophobic	false
C9	CG2	VAL- 110	4.18	0	Hydrophobic	false
C6	CG2	VAL- 110	3.58	0	Hydrophobic	false
C2	CB	ASN- 113	4.3	0	Hydrophobic	false
O4	ND2	ASN- 113	2.98	141.8	H-Bond (Protein Donor)	false
O4	OG1	THR- 190	2.7	171.02	H-Bond (Ligand Donor)	false
C2	CB	THR- 190	4.19	0	Hydrophobic	false
C3	CG	MET- 191	4.11	0	Hydrophobic	false
C4	CE	MET- 191	3.89	0	Hydrophobic	false