scPDB - 4chz entry

Protein Data Bank Entry:

PDB ID : 4chz

Resolution :1.800 Å

Experimental Method : X-ray

Deposition Date : 2013-12-05

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Integrase
ID:	Q76353_9HIV1
AC:	Q76353
Organism:	Human immunodeficiency virus 1
Reign:	Viruses
TaxID:	11676
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	26.413
Number of residues:	26
Including
Standard Amino Acids:	25
Non Standard Amino Acids:	0
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.222	266.625

% Hydrophobic	% Polar
60.76	39.24
According to VolSite

Ligand :

HET Code:	H75
Formula:	C13H13BrN2O
Molecular weight:	293.159 g/mol
DrugBank ID:	-
Buried Surface Area:	57.9 %
Polar Surface area:	23.55 Å2

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

Mass center Coordinates

X	Y	Z
-8.04118	16.312	-8.05394

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
C7	CG1	VAL- 77	4.31	0	Hydrophobic	false
C12	CG2	ILE- 84	3.86	0	Hydrophobic	false
C7	CG1	VAL- 150	3.71	0	Hydrophobic	false
C11	CG	MET- 154	3.81	0	Hydrophobic	false
C17	CB	MET- 154	3.91	0	Hydrophobic	false
C12	SD	MET- 154	3.31	0	Hydrophobic	false
C14	CG	MET- 154	3.28	0	Hydrophobic	false
BR	CG	GLU- 157	3.75	0	Hydrophobic	false
C16	CB	GLU- 157	4.28	0	Hydrophobic	false
BR	CG	LEU- 158	3.21	0	Hydrophobic	false
BR	CD1	ILE- 161	4.42	0	Hydrophobic	false
BR	CB	HIS- 183	4.17	0	Hydrophobic	false
DuAr	DuAr	HIS- 183	3.57	0	Aromatic Face/Face	false