scPDB - 4cgi entry

Protein Data Bank Entry:

PDB ID : 4cgi

Resolution :2.070 Å

Experimental Method : X-ray

Deposition Date : 2013-11-25

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	54 %
B	46 %

Ligand binding site composition:

B-Factor:	30.203
Number of residues:	24
Including
Standard Amino Acids:	24
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.590	398.250

% Hydrophobic	% Polar
51.69	48.31
According to VolSite

Ligand :

HET Code:	NZL
Formula:	C24H28N2O5
Molecular weight:	424.490 g/mol
DrugBank ID:	-
Buried Surface Area:	47.94 %
Polar Surface area:	115.33 Å2

Number of
H-Bond Acceptors:	5
H-Bond Donors:	2
Rings:	4
Aromatic rings:	2
Anionic atoms:	1
Cationic atoms:	1
Rule of Five Violation:	0
Rotatable Bonds:	9

Mass center Coordinates

X	Y	Z
80.4654	7.44061	15.2297

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
C4	CB	GLN- 95	4.19	0	Hydrophobic	false
C3	CB	ALA- 98	4.3	0	Hydrophobic	false
C8	CD1	TYR- 99	4.12	0	Hydrophobic	false
C4	CB	TYR- 99	4.03	0	Hydrophobic	false
C26	CD2	LEU- 102	4.07	0	Hydrophobic	false
C3	CG2	THR- 125	3.67	0	Hydrophobic	false
C3	CG2	THR- 125	3.67	0	Hydrophobic	false
C27	CB	ALA- 129	3.88	0	Hydrophobic	false
C28	CB	TRP- 132	3.81	0	Hydrophobic	false
N21	O	ASP- 167	3.47	126.46	H-Bond (Ligand Donor)	false
N13	O	GLN- 168	2.83	155.74	H-Bond (Ligand Donor)	false
C16	CB	GLU- 170	4.49	0	Hydrophobic	false
C18	CB	GLU- 170	4.48	0	Hydrophobic	false
O30	N	GLU- 170	2.93	158.87	H-Bond (Protein Donor)	false
O31	N	HIS- 171	2.94	156.85	H-Bond (Protein Donor)	false
C6	CB	THR- 174	4.22	0	Hydrophobic	false
C1	CG2	THR- 174	4.05	0	Hydrophobic	false
C25	CG2	THR- 174	3.54	0	Hydrophobic	false
O31	OG1	THR- 174	2.82	154.52	H-Bond (Protein Donor)	false
C23	CE	MET- 178	3.73	0	Hydrophobic	false
C28	CE	MET- 178	3.55	0	Hydrophobic	false