scPDB - 1xl5 entry

Protein Data Bank Entry:

PDB ID : 1xl5

Resolution :1.730 Å

Experimental Method : X-ray

Deposition Date : 2004-09-30

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Gag-Pol polyprotein
ID:	POL_HV1BR
AC:	P03367
Organism:	Human immunodeficiency virus type 1 group M subtype B
Reign:	Viruses
TaxID:	11686
EC Number:	3.4.23.16

Chains:

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

Ligand binding site composition:

B-Factor:	13.576
Number of residues:	49
Including
Standard Amino Acids:	45
Non Standard Amino Acids:	0
Water Molecules:	4
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.898	884.250

% Hydrophobic	% Polar
41.22	58.78
According to VolSite

Ligand :

HET Code:	190
Formula:	C31H37BrFNO5S
Molecular weight:	634.597 g/mol
DrugBank ID:	-
Buried Surface Area:	70.25 %
Polar Surface area:	101.08 Å2

Number of
H-Bond Acceptors:	5
H-Bond Donors:	2
Rings:	3
Aromatic rings:	3
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	2
Rotatable Bonds:	13

Mass center Coordinates

X	Y	Z
13.3428	22.1763	6.07065

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
BR17	CD2	LEU- 23	4.45	0	Hydrophobic	false
C46	CD2	LEU- 23	3.89	0	Hydrophobic	false
C28	CD2	LEU- 23	3.72	0	Hydrophobic	false
O38	OD2	ASP- 25	2.61	141.21	H-Bond (Ligand Donor)	false
O38	OD1	ASP- 25	2.67	134.13	H-Bond (Ligand Donor)	false
O38	OD2	ASP- 25	2.52	140.61	H-Bond (Protein Donor)	false
C24	CB	ALA- 28	4.3	0	Hydrophobic	false
C8	CB	ALA- 28	3.65	0	Hydrophobic	false
C33	CB	ALA- 28	3.44	0	Hydrophobic	false
F37	CB	ASP- 29	4.49	0	Hydrophobic	false
C6	CB	ASP- 29	3.63	0	Hydrophobic	false
C2	CB	ASP- 30	3.6	0	Hydrophobic	false
F37	CB	ASP- 30	3.3	0	Hydrophobic	false
C8	CG1	VAL- 32	3.71	0	Hydrophobic	false
C33	CG1	VAL- 32	4.25	0	Hydrophobic	false
C34	CD1	ILE- 47	4.33	0	Hydrophobic	false
F37	CG2	ILE- 47	4.3	0	Hydrophobic	false
C35	CB	ILE- 47	4.15	0	Hydrophobic	false
C8	CD1	ILE- 47	4.24	0	Hydrophobic	false
C1	CG2	ILE- 47	3.6	0	Hydrophobic	false
C8	CD1	ILE- 50	4.25	0	Hydrophobic	false
C10	CD1	ILE- 50	3.92	0	Hydrophobic	false
F37	CD1	LEU- 76	4.23	0	Hydrophobic	false
C29	CG	PRO- 81	4.02	0	Hydrophobic	false
C43	CG	PRO- 81	4.01	0	Hydrophobic	false
C28	CG1	VAL- 82	3.86	0	Hydrophobic	false
C46	CG1	VAL- 82	3.92	0	Hydrophobic	false
C44	CG1	VAL- 82	3.66	0	Hydrophobic	false
C45	CG1	VAL- 82	3.54	0	Hydrophobic	false
C8	CG2	ILE- 84	4.26	0	Hydrophobic	false
C32	CD1	ILE- 84	4.31	0	Hydrophobic	false
C15	CD1	ILE- 84	4.02	0	Hydrophobic	false
C29	CD1	ILE- 84	3.91	0	Hydrophobic	false
O40	O	HOH- 2646	2.86	149.51	H-Bond (Protein Donor)	false