scPDB - 3nuj entry

Protein Data Bank Entry:

PDB ID : 3nuj

Resolution :1.500 Å

Experimental Method : X-ray

Deposition Date : 2010-07-07

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_HV1B1
AC:	P03366
Organism:	Human immunodeficiency virus type 1 group M subtype B
Reign:	Viruses
TaxID:	11678
EC Number:	3.4.23.16

Chains:

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

Ligand binding site composition:

B-Factor:	21.844
Number of residues:	43
Including
Standard Amino Acids:	43
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.538	708.750

% Hydrophobic	% Polar
40.95	59.05
According to VolSite

Ligand :

HET Code:	478
Formula:	C25H35N3O6S
Molecular weight:	505.627 g/mol
DrugBank ID:	DB00701
Buried Surface Area:	69.92 %
Polar Surface area:	139.57 Å2

Number of
H-Bond Acceptors:	7
H-Bond Donors:	3
Rings:	3
Aromatic rings:	2
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	1
Rotatable Bonds:	12

Mass center Coordinates

X	Y	Z
12.8401	20.099	16.6449

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
C9	CD2	LEU- 23	4.05	0	Hydrophobic	false
C24	CD2	LEU- 23	3.66	0	Hydrophobic	false
O3	OD1	ASP- 25	2.63	154.2	H-Bond (Protein Donor)	false
N1	O	GLY- 27	3.06	161.29	H-Bond (Ligand Donor)	false
C14	CB	ALA- 28	4.29	0	Hydrophobic	false
C2	CB	ALA- 28	3.87	0	Hydrophobic	false
C19	CB	ALA- 28	3.68	0	Hydrophobic	false
C25	CB	ASP- 30	4.15	0	Hydrophobic	false
N3	O	ASP- 30	3.27	136.89	H-Bond (Ligand Donor)	false
O6	N	ASP- 30	3.29	157.92	H-Bond (Protein Donor)	false
C25	CG2	VAL- 32	3.38	0	Hydrophobic	false
C19	CG1	VAL- 32	3.95	0	Hydrophobic	false
C1	CB	ILE- 47	4.3	0	Hydrophobic	false
C21	CB	ILE- 47	3.99	0	Hydrophobic	false
C25	CD1	ILE- 47	4.14	0	Hydrophobic	false
C20	CD1	ILE- 47	4.11	0	Hydrophobic	false
C2	CG1	ILE- 50	3.94	0	Hydrophobic	false
C10	CB	ILE- 50	4.45	0	Hydrophobic	false
C18	CD1	ILE- 50	4.16	0	Hydrophobic	false
C23	CG	PRO- 81	4.49	0	Hydrophobic	false
C12	CG	PRO- 81	3.6	0	Hydrophobic	false
C24	CG1	VAL- 82	4.16	0	Hydrophobic	false
C11	CG1	VAL- 82	3.58	0	Hydrophobic	false
C2	CD1	ILE- 84	4.15	0	Hydrophobic	false
C18	CD1	ILE- 84	4.1	0	Hydrophobic	false
C23	CD1	ILE- 84	3.78	0	Hydrophobic	false
C10	CD1	ILE- 84	3.75	0	Hydrophobic	false