scPDB - 2iqg entry

Protein Data Bank Entry:

PDB ID : 2iqg

Resolution :1.700 Å

Experimental Method : X-ray

Deposition Date : 2006-10-13

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Beta-secretase 1
ID:	BACE1_HUMAN
AC:	P56817
Organism:	Homo sapiens
Reign:	Eukaryota
TaxID:	9606
EC Number:	3.4.23.46

Chains:

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

Ligand binding site composition:

B-Factor:	19.712
Number of residues:	47
Including
Standard Amino Acids:	42
Non Standard Amino Acids:	0
Water Molecules:	5
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.832	830.250

% Hydrophobic	% Polar
34.55	65.45
According to VolSite

Ligand :

HET Code:	F2I
Formula:	C32H39F2IN3O3
Molecular weight:	678.572 g/mol
DrugBank ID:	-
Buried Surface Area:	63.94 %
Polar Surface area:	86.25 Å2

Number of
H-Bond Acceptors:	3
H-Bond Donors:	3
Rings:	3
Aromatic rings:	3
Anionic atoms:	0
Cationic atoms:	1
Rule of Five Violation:	2
Rotatable Bonds:	14

Mass center Coordinates

X	Y	Z
13.5949	-4.61346	17.6863

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
C12	CD2	LEU- 30	4.23	0	Hydrophobic	false
C29	CD2	LEU- 30	3.66	0	Hydrophobic	false
O2	OD1	ASP- 32	3.48	144.23	H-Bond (Ligand Donor)	false
O2	OD2	ASP- 32	2.63	159.11	H-Bond (Ligand Donor)	false
N2	O	GLY- 34	3.03	147.35	H-Bond (Ligand Donor)	false
I	CB	SER- 35	3.98	0	Hydrophobic	false
I	CG1	VAL- 69	4.22	0	Hydrophobic	false
C17	CD1	TYR- 71	4.26	0	Hydrophobic	false
C16	CD1	TYR- 71	4.2	0	Hydrophobic	false
I	CD1	TYR- 71	4.32	0	Hydrophobic	false
F	CD2	TYR- 71	3.87	0	Hydrophobic	false
C27	CB	TYR- 71	3.85	0	Hydrophobic	false
C7	CG2	THR- 72	4.26	0	Hydrophobic	false
C3	CB	THR- 72	3.86	0	Hydrophobic	false
O1	N	THR- 72	3.18	124.37	H-Bond (Protein Donor)	false
O1	N	GLN- 73	2.94	162.6	H-Bond (Protein Donor)	false
C31	CG	GLN- 73	3.8	0	Hydrophobic	false
C13	CG	GLN- 73	3.99	0	Hydrophobic	false
C26	CB	GLN- 73	3.55	0	Hydrophobic	false
C4	CB	GLN- 73	3.46	0	Hydrophobic	false
F	CD1	PHE- 108	3.21	0	Hydrophobic	false
C13	CD1	ILE- 110	3.88	0	Hydrophobic	false
C12	CD1	ILE- 110	4.47	0	Hydrophobic	false
F1	CD1	ILE- 110	3.52	0	Hydrophobic	false
F1	CH2	TRP- 115	3.44	0	Hydrophobic	false
C17	CD1	ILE- 118	4.02	0	Hydrophobic	false
N2	OD2	ASP- 228	2.74	161.31	H-Bond (Ligand Donor)	false
N2	OD2	ASP- 228	2.74	0	Ionic (Ligand Cationic)	false
N1	O	GLY- 230	3.09	162.2	H-Bond (Ligand Donor)	false
C5	CB	THR- 231	4.3	0	Hydrophobic	false
C1	CG2	THR- 231	4.13	0	Hydrophobic	false
O	N	THR- 232	2.85	167.29	H-Bond (Protein Donor)	false
O	OG1	THR- 232	2.9	151.55	H-Bond (Protein Donor)	false
C7	CD	ARG- 235	4.26	0	Hydrophobic	false