scPDB - 2ban entry

Protein Data Bank Entry:

PDB ID : 2ban

Resolution :2.950 Å

Experimental Method : X-ray

Deposition Date : 2005-10-14

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:	2.7.7.49

Chains:

Chain Name:	Percentage of Residues within binding site
A	88 %
B	12 %

Ligand binding site composition:

B-Factor:	84.182
Number of residues:	33
Including
Standard Amino Acids:	33
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.363	519.750

% Hydrophobic	% Polar
69.48	30.52
According to VolSite

Ligand :

HET Code:	357
Formula:	C20H28N2O2
Molecular weight:	328.449 g/mol
DrugBank ID:	DB07018
Buried Surface Area:	74.16 %
Polar Surface area:	41.57 Å2

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

Mass center Coordinates

X	Y	Z
144.379	-24.2159	73.344

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
C8'	CG	PRO- 95	3.41	0	Hydrophobic	false
C11	CD1	LEU- 100	3.54	0	Hydrophobic	false
C7	CB	LEU- 100	4.26	0	Hydrophobic	false
C3'	CD2	LEU- 100	3.77	0	Hydrophobic	false
C5'	CD2	LEU- 100	3.72	0	Hydrophobic	false
C8'	CD1	LEU- 100	3.38	0	Hydrophobic	false
N1	O	LYS- 101	2.98	174.25	H-Bond (Ligand Donor)	false
C7'	CG1	VAL- 106	4.13	0	Hydrophobic	false
C5'	CB	GLU- 138	3.39	0	Hydrophobic	false
C6'	CG2	VAL- 179	3.64	0	Hydrophobic	false
C2'	CG2	VAL- 179	4.04	0	Hydrophobic	false
C5'	CG	TYR- 181	3.88	0	Hydrophobic	false
C8'	CE2	TYR- 181	3.87	0	Hydrophobic	false
C3'	CB	TYR- 181	3.36	0	Hydrophobic	false
C6'	CB	TYR- 188	4.39	0	Hydrophobic	false
C6B	CD2	TYR- 188	3.22	0	Hydrophobic	false
C7'	CB	TYR- 188	3.65	0	Hydrophobic	false
C5B	CB	TRP- 229	4.23	0	Hydrophobic	false
C8'	CH2	TRP- 229	3.97	0	Hydrophobic	false
C4'	CD2	TRP- 229	3.44	0	Hydrophobic	false
C10	CB	LEU- 234	4.43	0	Hydrophobic	false
C11	CD2	LEU- 234	3.44	0	Hydrophobic	false
C4'	CD1	LEU- 234	3.59	0	Hydrophobic	false
C11	CZ	TYR- 318	4.29	0	Hydrophobic	false
C7	CZ	TYR- 318	3.63	0	Hydrophobic	false