scPDB - 4i5i entry

Protein Data Bank Entry:

PDB ID : 4i5i

Resolution :2.500 Å

Experimental Method : X-ray

Deposition Date : 2012-11-28

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	NAD-dependent protein deacetylase sirtuin-1
ID:	SIR1_HUMAN
AC:	Q96EB6
Organism:	Homo sapiens
Reign:	Eukaryota
TaxID:	9606
EC Number:	3.5.1

Chains:

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

Ligand binding site composition:

B-Factor:	26.248
Number of residues:	29
Including
Standard Amino Acids:	25
Non Standard Amino Acids:	1
Water Molecules:	3
Cofactors:	NAD
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.997	637.875

% Hydrophobic	% Polar
59.26	40.74
According to VolSite

Ligand :

HET Code:	4I5
Formula:	C14H15ClN2O
Molecular weight:	262.735 g/mol
DrugBank ID:	-
Buried Surface Area:	82.83 %
Polar Surface area:	58.88 Å2

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

Mass center Coordinates

X	Y	Z
42.9648	-21.4143	18.5332

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
C10	CB	ALA- 262	3.93	0	Hydrophobic	false
C11	CG2	ILE- 270	3.61	0	Hydrophobic	false
C11	CE1	PHE- 273	4.38	0	Hydrophobic	false
C10	CE1	PHE- 273	3.68	0	Hydrophobic	false
C12	CZ	PHE- 273	3.94	0	Hydrophobic	false
C12	CG1	ILE- 279	3.91	0	Hydrophobic	false
CL1	CD2	PHE- 297	3.68	0	Hydrophobic	false
C13	CG2	ILE- 316	3.95	0	Hydrophobic	false
N2	O	GLN- 345	3.4	132.5	H-Bond (Ligand Donor)	false
C9	CB	ASN- 346	4.46	0	Hydrophobic	false
O1	N	ILE- 347	2.82	148.47	H-Bond (Protein Donor)	false
C5	CG1	ILE- 347	3.79	0	Hydrophobic	false
C6	CD1	ILE- 347	3.98	0	Hydrophobic	false
C13	CD1	ILE- 347	4.12	0	Hydrophobic	false
C3	CG2	ILE- 347	3.76	0	Hydrophobic	false
N1	OD2	ASP- 348	2.9	159.54	H-Bond (Ligand Donor)	false
O1	N	ASP- 348	3.01	125.09	H-Bond (Protein Donor)	false
C3	CB	HIS- 363	3.82	0	Hydrophobic	false
CL1	CD1	ILE- 411	3.61	0	Hydrophobic	false
CL1	CD2	PHE- 413	3.65	0	Hydrophobic	false
CL1	C5N	NAD- 602	4.22	0	Hydrophobic	false
C3	C2D	NAD- 602	3.38	0	Hydrophobic	false
N1	O	HOH- 702	3.04	153.1	H-Bond (Ligand Donor)	false