scPDB - 1heg entry

Protein Data Bank Entry:

PDB ID : 1heg

Resolution :2.200 Å

Experimental Method : X-ray

Deposition Date : 1992-09-21

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:	/

Chains:

Chain Name:	Percentage of Residues within binding site
E	100 %

Ligand binding site composition:

B-Factor:	17.406
Number of residues:	17
Including
Standard Amino Acids:	17
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.711	344.250

% Hydrophobic	% Polar
58.82	41.18
According to VolSite

Ligand :

HET Code:	PSI
Formula:	C29H48N5O7
Molecular weight:	578.721 g/mol
DrugBank ID:	DB04191
Buried Surface Area:	26.31 %
Polar Surface area:	190.56 Å2

Number of
H-Bond Acceptors:	7
H-Bond Donors:	6
Rings:	1
Aromatic rings:	1
Anionic atoms:	0
Cationic atoms:	1
Rule of Five Violation:	3
Rotatable Bonds:	17

Mass center Coordinates

X	Y	Z
-9.97413	16.3715	27.6985

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
OS	OD1	ASP- 25	3.31	133.81	H-Bond (Ligand Donor)	false
OS	OD2	ASP- 25	3.15	166.18	H-Bond (Ligand Donor)	false
N2	O	GLY- 27	3.25	142.14	H-Bond (Ligand Donor)	false
CB1	CB	ALA- 28	3.85	0	Hydrophobic	false
N	OD2	ASP- 29	2.73	0	Ionic (Ligand Cationic)	false
CB1	CG1	VAL- 32	4.29	0	Hydrophobic	false
CD1	CG2	ILE- 50	4.23	0	Hydrophobic	false
CB3	CG1	ILE- 50	4.21	0	Hydrophobic	false
CG1	CD1	ILE- 50	4.05	0	Hydrophobic	false
CG2	CG2	ILE- 50	4.46	0	Hydrophobic	false
CB1	CD1	ILE- 84	4.28	0	Hydrophobic	false