scPDB - 4zzj entry

Protein Data Bank Entry:

PDB ID : 4zzj

Resolution :2.740 Å

Experimental Method : X-ray

Deposition Date : 2015-05-22

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 %
B	0 %

Ligand binding site composition:

B-Factor:	62.023
Number of residues:	50
Including
Standard Amino Acids:	47
Non Standard Amino Acids:	0
Water Molecules:	3
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.095	840.375

% Hydrophobic	% Polar
51.00	49.00
According to VolSite

Ligand :

HET Code:	CNA
Formula:	C22H28N7O13P2
Molecular weight:	660.444 g/mol
DrugBank ID:	DB02498
Buried Surface Area:	76.33 %
Polar Surface area:	334.31 Å2

Number of
H-Bond Acceptors:	17
H-Bond Donors:	6
Rings:	5
Aromatic rings:	3
Anionic atoms:	2
Cationic atoms:	1
Rule of Five Violation:	3
Rotatable Bonds:	11

Mass center Coordinates

X	Y	Z
14.2325	63.2954	22.4759

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
O1N	N	ALA- 262	2.82	149.49	H-Bond (Protein Donor)	false
C3N	CB	ALA- 262	3.9	0	Hydrophobic	false
C4N	CG2	ILE- 270	3.94	0	Hydrophobic	false
O2A	N	PHE- 273	3.16	139.7	H-Bond (Protein Donor)	false
C4'	CD2	PHE- 273	3.65	0	Hydrophobic	false
O2A	N	ARG- 274	2.82	142.3	H-Bond (Protein Donor)	false
C5B	CB	ARG- 274	4.09	0	Hydrophobic	false
C3B	CG	ARG- 274	3.67	0	Hydrophobic	false
C2D	CE2	PHE- 297	4.41	0	Hydrophobic	false
C3N	CD1	ILE- 316	3.87	0	Hydrophobic	false
C5D	CB	GLN- 345	4.24	0	Hydrophobic	false
O7N	N	ILE- 347	2.91	156.8	H-Bond (Protein Donor)	false
N7N	OD2	ASP- 348	3.01	164.2	H-Bond (Ligand Donor)	false
O2N	OG	SER- 441	2.84	166.73	H-Bond (Protein Donor)	false
O1A	OG	SER- 442	2.8	158.27	H-Bond (Protein Donor)	false
O2N	N	SER- 442	2.83	163.32	H-Bond (Protein Donor)	false
C3B	CB	SER- 442	4.21	0	Hydrophobic	false
C5D	CG2	VAL- 445	4.48	0	Hydrophobic	false
O3B	ND2	ASN- 465	3.18	164.41	H-Bond (Protein Donor)	false
N3A	N	ARG- 466	3.09	138.02	H-Bond (Protein Donor)	false
C1B	CB	ARG- 466	4.09	0	Hydrophobic	false
C3B	CG	GLU- 467	4.44	0	Hydrophobic	false
O3B	OE2	GLU- 467	2.75	131.22	H-Bond (Ligand Donor)	false
N1A	N	CYS- 482	2.7	161.88	H-Bond (Protein Donor)	false