scPDB - 2fle entry

Protein Data Bank Entry:

PDB ID : 2fle

Resolution :1.900 Å

Experimental Method : X-ray

Deposition Date : 2006-01-05

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Protease
ID:	Q9J2R0_9HIV1
AC:	Q9J2R0
Organism:	Human immunodeficiency virus 1
Reign:	Viruses
TaxID:	11676
EC Number:	/

Chains:

Chain Name:	Percentage of Residues within binding site
A	51 %
B	49 %

Ligand binding site composition:

B-Factor:	28.049
Number of residues:	45
Including
Standard Amino Acids:	45
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.263	806.625

% Hydrophobic	% Polar
48.54	51.46
According to VolSite

Ligand :

HET Code:	AI
Formula:	C44H64N8O6
Molecular weight:	801.029 g/mol
DrugBank ID:	-
Buried Surface Area:	66.98 %
Polar Surface area:	189.11 Å2

Number of
H-Bond Acceptors:	8
H-Bond Donors:	6
Rings:	4
Aromatic rings:	3
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	3
Rotatable Bonds:	19

Mass center Coordinates

X	Y	Z
21.9093	-37.8734	14.0953

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
DuAr	CZ	ARG- 8	3.48	12.42	Pi/Cation	false
DuAr	CZ	ARG- 8	3.53	164.15	Pi/Cation	false
C5	CD	ARG- 8	3.72	0	Hydrophobic	false
C43	CD	ARG- 8	3.55	0	Hydrophobic	false
C5	CD2	LEU- 23	4.13	0	Hydrophobic	false
C21	CD2	LEU- 23	4.45	0	Hydrophobic	false
C25	CD2	LEU- 23	4.43	0	Hydrophobic	false
C27	CD2	LEU- 23	3.82	0	Hydrophobic	false
C43	CD2	LEU- 23	4	0	Hydrophobic	false
O3	OD1	ASP- 25	2.61	152.31	H-Bond (Ligand Donor)	false
O3	OD2	ASP- 25	2.9	131.86	H-Bond (Ligand Donor)	false
O4	OD1	ASP- 25	3.08	123.22	H-Bond (Ligand Donor)	false
O4	OD2	ASP- 25	2.71	171.29	H-Bond (Ligand Donor)	false
O4	OD1	ASP- 25	2.64	150.48	H-Bond (Protein Donor)	false
C12	CB	ALA- 28	4.21	0	Hydrophobic	false
C22	CB	ALA- 28	4.37	0	Hydrophobic	false
C36	CB	ALA- 28	4.49	0	Hydrophobic	false
O1	N	ASP- 29	2.93	178.51	H-Bond (Protein Donor)	false
O6	N	ASP- 29	2.9	169.4	H-Bond (Protein Donor)	false
C11	CB	ASP- 30	4.08	0	Hydrophobic	false
C35	CB	ASP- 30	4.41	0	Hydrophobic	false
C12	CG1	VAL- 32	3.77	0	Hydrophobic	false
C36	CG1	VAL- 32	3.75	0	Hydrophobic	false
C11	CD1	ILE- 47	3.8	0	Hydrophobic	false
C35	CD1	ILE- 47	3.63	0	Hydrophobic	false
N3	O	GLY- 48	2.97	155.18	H-Bond (Ligand Donor)	false
N6	O	GLY- 48	2.94	150.99	H-Bond (Ligand Donor)	false
C12	CG1	ILE- 50	4.09	0	Hydrophobic	false
C34	CG1	ILE- 50	4.26	0	Hydrophobic	false
C36	CD1	ILE- 50	3.78	0	Hydrophobic	false
C18	CD1	ILE- 50	3.8	0	Hydrophobic	false
C31	CG1	ILE- 50	3.83	0	Hydrophobic	false
C18	CG	PRO- 81	4.11	0	Hydrophobic	false
C19	CB	PRO- 81	3.74	0	Hydrophobic	false
C29	CB	PRO- 81	3.83	0	Hydrophobic	false
C30	CG	PRO- 81	4.06	0	Hydrophobic	false
C5	CB	ALA- 82	4.37	0	Hydrophobic	false
C28	CB	ALA- 82	3.48	0	Hydrophobic	false
C12	CD1	ILE- 84	3.8	0	Hydrophobic	false
C31	CD1	ILE- 84	3.68	0	Hydrophobic	false
C36	CD1	ILE- 84	3.67	0	Hydrophobic	false
C27	CD1	ILE- 84	4.27	0	Hydrophobic	false
C17	CD1	ILE- 84	3.73	0	Hydrophobic	false