scPDB - 3mxe entry

Protein Data Bank Entry:

PDB ID : 3mxe

Resolution :1.850 Å

Experimental Method : X-ray

Deposition Date : 2010-05-07

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_HV1A2
AC:	P03369
Organism:	Human immunodeficiency virus type 1 group M subtype B
Reign:	Viruses
TaxID:	11685
EC Number:	3.4.23.16

Chains:

Chain Name:	Percentage of Residues within binding site
A	52 %
B	48 %

Ligand binding site composition:

B-Factor:	13.947
Number of residues:	46
Including
Standard Amino Acids:	46
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.008	793.125

% Hydrophobic	% Polar
44.68	55.32
According to VolSite

Ligand :

HET Code:	K54
Formula:	C32H33F3N4O6S2
Molecular weight:	690.753 g/mol
DrugBank ID:	-
Buried Surface Area:	63.49 %
Polar Surface area:	165.76 Å2

Number of
H-Bond Acceptors:	7
H-Bond Donors:	2
Rings:	5
Aromatic rings:	4
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	2
Rotatable Bonds:	13

Mass center Coordinates

X	Y	Z
19.9597	29.22	12.887

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
C15	CD2	LEU- 23	3.93	0	Hydrophobic	false
C33	CD1	LEU- 23	4	0	Hydrophobic	false
O18	OD1	ASP- 25	2.57	171.91	H-Bond (Ligand Donor)	false
O18	OD1	ASP- 25	2.59	167.77	H-Bond (Protein Donor)	false
N20	O	GLY- 27	3.19	155.08	H-Bond (Ligand Donor)	false
C16	CB	ALA- 28	4.48	0	Hydrophobic	false
C29	CB	ALA- 28	4.32	0	Hydrophobic	false
C7	CB	ALA- 28	3.35	0	Hydrophobic	false
F2	CB	ASP- 29	3.56	0	Hydrophobic	false
O27	N	ASP- 29	2.83	169.4	H-Bond (Protein Donor)	false
N1	N	ASP- 30	3.25	139.74	H-Bond (Protein Donor)	false
F2	CB	ASP- 30	3.78	0	Hydrophobic	false
F3	CB	ASP- 30	4.45	0	Hydrophobic	false
C7	CG2	VAL- 32	3.78	0	Hydrophobic	false
S1	CB	ILE- 47	3.97	0	Hydrophobic	false
C3	CD1	ILE- 47	4.5	0	Hydrophobic	false
F3	CG2	ILE- 47	3.5	0	Hydrophobic	false
F1	CB	ILE- 47	3.61	0	Hydrophobic	false
C14	CG1	ILE- 50	4.25	0	Hydrophobic	false
C29	CD1	ILE- 50	4.37	0	Hydrophobic	false
C37	CB	ILE- 50	4.32	0	Hydrophobic	false
C36	CG	PRO- 81	3.87	0	Hydrophobic	false
C15	CB	VAL- 82	4.41	0	Hydrophobic	false
C34	CG2	VAL- 82	3.64	0	Hydrophobic	false
C6	CG2	ILE- 84	4.37	0	Hydrophobic	false
C14	CD1	ILE- 84	4.34	0	Hydrophobic	false
C15	CG2	ILE- 84	3.91	0	Hydrophobic	false
C37	CD1	ILE- 84	3.98	0	Hydrophobic	false