scPDB - 1e1f entry

Protein Data Bank Entry:

PDB ID : 1e1f

Resolution :2.600 Å

Experimental Method : X-ray

Deposition Date : 2000-05-03

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	4-hydroxy-7-methoxy-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-2-yl glucoside beta-D-glucosidase 1, chloroplastic
ID:	HGGL1_MAIZE
AC:	P49235
Organism:	Zea mays
Reign:	Eukaryota
TaxID:	4577
EC Number:	3.2.1.182

Chains:

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

Ligand binding site composition:

B-Factor:	17.217
Number of residues:	32
Including
Standard Amino Acids:	30
Non Standard Amino Acids:	0
Water Molecules:	2
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.914	938.250

% Hydrophobic	% Polar
58.63	41.37
According to VolSite

Ligand :

HET Code:	PSG
Formula:	C12H15NO7S
Molecular weight:	317.315 g/mol
DrugBank ID:	DB08430
Buried Surface Area:	66.72 %
Polar Surface area:	161.27 Å2

Number of
H-Bond Acceptors:	8
H-Bond Donors:	4
Rings:	2
Aromatic rings:	1
Anionic atoms:	1
Cationic atoms:	1
Rule of Five Violation:	0
Rotatable Bonds:	4

Mass center Coordinates

X	Y	Z
-6.3171	-1.25476	82.3118

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
O3	OE1	GLN- 38	3.02	136.93	H-Bond (Ligand Donor)	false
O4	NE2	GLN- 38	3	177.07	H-Bond (Protein Donor)	false
C2	CH2	TRP- 143	3.91	0	Hydrophobic	false
C12	CG2	THR- 194	4.24	0	Hydrophobic	false
C10	CE	MET- 263	4.47	0	Hydrophobic	false
C1	CE1	TYR- 333	4.21	0	Hydrophobic	false
C6	CZ2	TRP- 378	4.41	0	Hydrophobic	false
DuAr	DuAr	TRP- 378	3.92	0	Aromatic Face/Face	false
O2	OE1	GLU- 406	2.68	132.8	H-Bond (Ligand Donor)	false
C3	CZ2	TRP- 457	3.65	0	Hydrophobic	false
O4	OE1	GLU- 464	2.58	152.32	H-Bond (Ligand Donor)	false
O4	OE2	GLU- 464	3.29	135.04	H-Bond (Ligand Donor)	false
O6	OE1	GLU- 464	2.88	125.43	H-Bond (Ligand Donor)	false
O3	NE1	TRP- 465	3.1	166.85	H-Bond (Protein Donor)	false
C6	CZ	TYR- 473	3.32	0	Hydrophobic	false