scPDB - 3q33 entry

Protein Data Bank Entry:

PDB ID : 3q33

Resolution :2.800 Å

Experimental Method : X-ray

Deposition Date : 2010-12-21

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Histone acetyltransferase RTT109
ID:	RT109_YEAST
AC:	Q07794
Organism:	Saccharomyces cerevisiae
Reign:	Eukaryota
TaxID:	559292
EC Number:	2.3.1.48

Chains:

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

Ligand binding site composition:

B-Factor:	66.290
Number of residues:	35
Including
Standard Amino Acids:	35
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.924	543.375

% Hydrophobic	% Polar
40.37	59.63
According to VolSite

Ligand :

HET Code:	ACO
Formula:	C23H34N7O17P3S
Molecular weight:	805.539 g/mol
DrugBank ID:	-
Buried Surface Area:	51.84 %
Polar Surface area:	429.68 Å2

Number of
H-Bond Acceptors:	22
H-Bond Donors:	5
Rings:	3
Aromatic rings:	2
Anionic atoms:	4
Cationic atoms:	0
Rule of Five Violation:	2
Rotatable Bonds:	20

Mass center Coordinates

X	Y	Z
-17.8372	1.55269	-9.6761

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
N4P	O	ALA- 88	3.01	171.94	H-Bond (Ligand Donor)	false
C2P	CB	ALA- 88	4.38	0	Hydrophobic	false
CDP	CG2	THR- 90	4.1	0	Hydrophobic	false
CAP	CG2	THR- 90	4.44	0	Hydrophobic	false
O9P	N	THR- 90	3.22	121.18	H-Bond (Protein Donor)	false
O9P	OG1	THR- 90	2.58	143.62	H-Bond (Protein Donor)	false
O2A	N	VAL- 100	3.31	143.14	H-Bond (Protein Donor)	false
CDP	CG1	VAL- 100	4.03	0	Hydrophobic	false
O8A	CZ	ARG- 101	3.82	0	Ionic (Protein Cationic)	false
O1A	N	ARG- 101	2.93	151.81	H-Bond (Protein Donor)	false
CH3	CD1	LEU- 191	4.11	0	Hydrophobic	false
O5P	N	ALA- 196	2.97	150.18	H-Bond (Protein Donor)	false
C6P	CD1	TYR- 199	3.76	0	Hydrophobic	false
C2P	CE1	TYR- 199	3.51	0	Hydrophobic	false
OAP	O	HIS- 211	2.57	153.85	H-Bond (Ligand Donor)	false
DuAr	DuAr	HIS- 211	3.45	0	Aromatic Face/Face	false
CCP	CG	LEU- 213	4.19	0	Hydrophobic	false
CEP	CG	LEU- 213	3.81	0	Hydrophobic	false
CEP	CD1	LEU- 218	3.88	0	Hydrophobic	false
O1A	NE1	TRP- 221	3.24	161.75	H-Bond (Protein Donor)	false
O3A	NE1	TRP- 221	3.48	128.27	H-Bond (Protein Donor)	false
CDP	CH2	TRP- 221	4.05	0	Hydrophobic	false
CCP	CZ2	TRP- 221	3.78	0	Hydrophobic	false
CH3	CE2	TRP- 222	4.34	0	Hydrophobic	false