scPDB - 1mja entry

Protein Data Bank Entry:

PDB ID : 1mja

Resolution :2.260 Å

Experimental Method : X-ray

Deposition Date : 2002-08-27

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Histone acetyltransferase ESA1
ID:	ESA1_YEAST
AC:	Q08649
Organism:	Saccharomyces cerevisiae
Reign:	Eukaryota
TaxID:	559292
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	27.187
Number of residues:	41
Including
Standard Amino Acids:	39
Non Standard Amino Acids:	1
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.202	810.000

% Hydrophobic	% Polar
49.58	50.42
According to VolSite

Ligand :

HET Code:	COA
Formula:	C21H32N7O16P3S
Molecular weight:	763.502 g/mol
DrugBank ID:	DB01992
Buried Surface Area:	48.97 %
Polar Surface area:	426.11 Å2

Number of
H-Bond Acceptors:	21
H-Bond Donors:	6
Rings:	3
Aromatic rings:	2
Anionic atoms:	4
Cationic atoms:	0
Rule of Five Violation:	3
Rotatable Bonds:	18

Mass center Coordinates

X	Y	Z
9.86256	89.1128	19.7201

Binding mode :

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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
C6P	CD2	LEU- 259	3.54	0	Hydrophobic	false
C2P	CD2	LEU- 259	4	0	Hydrophobic	false
S1P	CE	SCY- 304	3.37	0	Hydrophobic	false
CEP	CG1	ILE- 305	4.38	0	Hydrophobic	false
C2P	CG2	ILE- 305	4.29	0	Hydrophobic	false
N4P	O	ILE- 305	2.76	152	H-Bond (Ligand Donor)	false
C6P	CD1	LEU- 306	3.64	0	Hydrophobic	false
O5A	OG1	THR- 307	2.81	149.12	H-Bond (Protein Donor)	false
O9P	N	THR- 307	2.69	169.58	H-Bond (Protein Donor)	false
CEP	CB	THR- 307	4.21	0	Hydrophobic	false
CAP	CB	THR- 307	4.42	0	Hydrophobic	false
CAP	CG	GLN- 312	4.28	0	Hydrophobic	false
C1B	CB	ARG- 313	4.27	0	Hydrophobic	false
O3B	NH1	ARG- 313	3.39	136.61	H-Bond (Protein Donor)	false
O4A	N	ARG- 313	2.83	159.45	H-Bond (Protein Donor)	false
O1A	N	GLY- 315	2.84	149.89	H-Bond (Protein Donor)	false
O3A	N	GLY- 317	3.45	121.4	H-Bond (Protein Donor)	false
O5A	N	GLY- 317	3.01	132.09	H-Bond (Protein Donor)	false
O2A	N	LYS- 318	2.99	146.01	H-Bond (Protein Donor)	false
S1P	CB	LEU- 341	3.78	0	Hydrophobic	false
O5P	OG	SER- 342	2.67	167.8	H-Bond (Protein Donor)	false
S1P	CB	SER- 342	4.12	0	Hydrophobic	false
CDP	CB	LEU- 344	4.05	0	Hydrophobic	false
CCP	CB	SER- 348	4.25	0	Hydrophobic	false
CDP	CB	SER- 348	4.38	0	Hydrophobic	false
O5A	O	HOH- 505	2.73	172.79	H-Bond (Protein Donor)	false