scPDB - 3c0z entry

Protein Data Bank Entry:

PDB ID : 3c0z

Resolution :2.100 Å

Experimental Method : X-ray

Deposition Date : 2008-01-21

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Histone deacetylase 7
ID:	HDAC7_HUMAN
AC:	Q8WUI4
Organism:	Homo sapiens
Reign:	Eukaryota
TaxID:	9606
EC Number:	3.5.1.98

Chains:

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

Ligand binding site composition:

B-Factor:	31.824
Number of residues:	21
Including
Standard Amino Acids:	20
Non Standard Amino Acids:	1
Water Molecules:	0
Cofactors:
Metals:	ZN

Cavity properties

Ligandability	Volume (Å3)
0.253	324.000

% Hydrophobic	% Polar
52.08	47.92
According to VolSite

Ligand :

HET Code:	SHH
Formula:	C14H20N2O3
Molecular weight:	264.320 g/mol
DrugBank ID:	DB02546
Buried Surface Area:	56.17 %
Polar Surface area:	78.42 Å2

Number of
H-Bond Acceptors:	3
H-Bond Donors:	3
Rings:	1
Aromatic rings:	1
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	8

Mass center Coordinates

X	Y	Z
6.81667	0.174444	-13.8918

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
O1	ZN	ZN- 101	2.33	0	Metal Acceptor	false
O2	ZN	ZN- 101	2.72	0	Metal Acceptor	false
O1	NE2	HIS- 669	2.67	147.74	H-Bond (Protein Donor)	false
N1	NE2	HIS- 670	2.54	133.91	H-Bond (Ligand Donor)	false
C2	CD2	PHE- 679	3.87	0	Hydrophobic	false
C4	CE2	PHE- 679	3.49	0	Hydrophobic	false
C2	CE1	PHE- 738	4.33	0	Hydrophobic	false
C6	CG	PHE- 738	4.37	0	Hydrophobic	false
C5	CD1	PHE- 738	3.85	0	Hydrophobic	false