scPDB - 4i2q entry

Protein Data Bank Entry:

PDB ID : 4i2q

Resolution :2.700 Å

Experimental Method : X-ray

Deposition Date : 2012-11-22

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	92 %
B	8 %

Ligand binding site composition:

B-Factor:	66.399
Number of residues:	26
Including
Standard Amino Acids:	26
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.443	853.875

% Hydrophobic	% Polar
57.31	42.69
According to VolSite

Ligand :

HET Code:	1BT
Formula:	C23H18N8S
Molecular weight:	438.508 g/mol
DrugBank ID:	-
Buried Surface Area:	72.03 %
Polar Surface area:	143.44 Å2

Number of
H-Bond Acceptors:	7
H-Bond Donors:	3
Rings:	5
Aromatic rings:	5
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	1
Rotatable Bonds:	5

Mass center Coordinates

X	Y	Z
50.4622	-27.5718	36.4995

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
C08	CG	PRO- 95	3.98	0	Hydrophobic	false
C08	CD2	LEU- 100	4.05	0	Hydrophobic	false
C23	CB	LEU- 100	4.18	0	Hydrophobic	false
C24	CD1	LEU- 100	4.42	0	Hydrophobic	false
N19	N	LYS- 101	2.98	161.69	H-Bond (Protein Donor)	false
N22	O	LYS- 101	2.78	158.21	H-Bond (Ligand Donor)	false
C31	CB	ASN- 103	3.82	0	Hydrophobic	false
C29	CG2	VAL- 106	4.08	0	Hydrophobic	false
C11	CG2	VAL- 179	3.61	0	Hydrophobic	false
C12	CB	CYS- 181	3.43	0	Hydrophobic	false
C10	CB	CYS- 181	3.59	0	Hydrophobic	false
C07	SG	CYS- 181	3.56	0	Hydrophobic	false
C09	CB	TYR- 188	3.71	0	Hydrophobic	false
S28	CD2	PHE- 227	3.81	0	Hydrophobic	false
C08	CH2	TRP- 229	3.92	0	Hydrophobic	false
S28	CB	LEU- 234	4.04	0	Hydrophobic	false
C06	CD1	LEU- 234	3.96	0	Hydrophobic	false