scPDB - 4h4o entry

Protein Data Bank Entry:

PDB ID : 4h4o

Resolution :2.900 Å

Experimental Method : X-ray

Deposition Date : 2012-09-17

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	97 %
B	3 %

Ligand binding site composition:

B-Factor:	99.999
Number of residues:	33
Including
Standard Amino Acids:	33
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.209	857.250

% Hydrophobic	% Polar
59.06	40.94
According to VolSite

Ligand :

HET Code:	506
Formula:	C21H15F2N3O4
Molecular weight:	411.358 g/mol
DrugBank ID:	-
Buried Surface Area:	69.39 %
Polar Surface area:	91.66 Å2

Number of
H-Bond Acceptors:	5
H-Bond Donors:	1
Rings:	3
Aromatic rings:	2
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	7

Mass center Coordinates

X	Y	Z
271.807	-25.1526	23.1394

Binding mode :

What is Poseview ?

2D View
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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
FAE	CG	PRO- 95	3.58	0	Hydrophobic	false
CAQ	CD1	LEU- 100	3.95	0	Hydrophobic	false
FAE	CD2	LEU- 100	3.42	0	Hydrophobic	false
CAN	CD1	LEU- 100	3.55	0	Hydrophobic	false
OAC	N	LYS- 103	2.91	154.38	H-Bond (Protein Donor)	false
NAS	O	LYS- 103	2.83	137.33	H-Bond (Ligand Donor)	false
FAD	CG	LYS- 103	3.53	0	Hydrophobic	false
CAQ	CG2	VAL- 106	3.94	0	Hydrophobic	false
CAZ	CG2	VAL- 106	3.76	0	Hydrophobic	false
CAP	CG1	VAL- 106	4.19	0	Hydrophobic	false
FAD	CB	VAL- 179	3.74	0	Hydrophobic	false
CAV	CG2	VAL- 179	3.82	0	Hydrophobic	false
FAD	CZ	TYR- 181	4.28	0	Hydrophobic	false
FAE	CD1	TYR- 181	3.87	0	Hydrophobic	false
CAJ	CB	TYR- 188	4.42	0	Hydrophobic	false
CAX	CD2	TYR- 188	3.34	0	Hydrophobic	false
CAX	CB	TYR- 188	3.9	0	Hydrophobic	false
CAP	CB	TYR- 188	3.55	0	Hydrophobic	false
FAE	CH2	TRP- 229	3.98	0	Hydrophobic	false
CAX	CD1	LEU- 234	3.75	0	Hydrophobic	false
CAR	CZ	TYR- 318	3.44	0	Hydrophobic	false