scPDB - 4ig0 entry

Protein Data Bank Entry:

PDB ID : 4ig0

Resolution :2.500 Å

Experimental Method : X-ray

Deposition Date : 2012-12-15

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	65 %
B	35 %

Ligand binding site composition:

B-Factor:	63.129
Number of residues:	26
Including
Standard Amino Acids:	26
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.218	1258.875

% Hydrophobic	% Polar
44.77	55.23
According to VolSite

Ligand :

HET Code:	1FG
Formula:	C21H23N4O2
Molecular weight:	363.433 g/mol
DrugBank ID:	-
Buried Surface Area:	62.09 %
Polar Surface area:	66.21 Å2

Number of
H-Bond Acceptors:	4
H-Bond Donors:	2
Rings:	4
Aromatic rings:	2
Anionic atoms:	0
Cationic atoms:	1
Rule of Five Violation:	0
Rotatable Bonds:	4

Mass center Coordinates

X	Y	Z
25.7216	10.1796	4.36867

Binding mode :

What is Poseview ?

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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
C17	CG	LYS- 259	3.89	0	Hydrophobic	false
C20	CD2	LEU- 422	4.02	0	Hydrophobic	false
C20	CD1	LEU- 425	3.25	0	Hydrophobic	false
C8	CB	GLN- 428	4.4	0	Hydrophobic	false
C11	CD1	LEU- 429	3.62	0	Hydrophobic	false
C10	CG	LEU- 429	3.91	0	Hydrophobic	false
C7	CB	LEU- 429	3.82	0	Hydrophobic	false
C5	CG	LYS- 431	4.1	0	Hydrophobic	false
C20	CD2	LEU- 503	3.95	0	Hydrophobic	false
C10	CG	GLN- 509	3.43	0	Hydrophobic	false
N3	OH	TYR- 532	2.81	120.59	H-Bond (Ligand Donor)	false
C19	CB	TRP- 535	3.43	0	Hydrophobic	false