scPDB - 4pzs entry

Protein Data Bank Entry:

PDB ID : 4pzs

Resolution :1.940 Å

Experimental Method : X-ray

Deposition Date : 2014-03-31

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Histone acetyltransferase p300
ID:	EP300_HUMAN
AC:	Q09472
Organism:	Homo sapiens
Reign:	Eukaryota
TaxID:	9606
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	18.630
Number of residues:	41
Including
Standard Amino Acids:	38
Non Standard Amino Acids:	0
Water Molecules:	3
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.325	388.125

% Hydrophobic	% Polar
45.22	54.78
According to VolSite

Ligand :

HET Code:	ACO
Formula:	C23H34N7O17P3S
Molecular weight:	805.539 g/mol
DrugBank ID:	-
Buried Surface Area:	55.45 %
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
14.4031	43.3123	1.40502

Binding mode :

What is Poseview ?

2D View
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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
CH3	CB	ILE- 1395	3.93	0	Hydrophobic	false
S1P	CB	TYR- 1397	4.43	0	Hydrophobic	false
CDP	CD1	LEU- 1398	3.75	0	Hydrophobic	false
CEP	CD1	LEU- 1398	4.07	0	Hydrophobic	false
S1P	CG	LEU- 1398	4.3	0	Hydrophobic	false
CH3	CB	LEU- 1398	3.36	0	Hydrophobic	false
N4P	O	LEU- 1398	3.12	161.73	H-Bond (Ligand Donor)	false
CDP	CB	SER- 1400	3.94	0	Hydrophobic	false
O9P	OG	SER- 1400	2.77	164.73	H-Bond (Protein Donor)	false
O4A	CZ	ARG- 1410	3.28	0	Ionic (Protein Cationic)	false
O4A	NH2	ARG- 1410	2.9	142.12	H-Bond (Protein Donor)	false
O4A	NE	ARG- 1410	2.81	150.66	H-Bond (Protein Donor)	false
O5A	OG1	THR- 1411	2.6	178.84	H-Bond (Protein Donor)	false
CCP	CD2	TYR- 1414	4.13	0	Hydrophobic	false
CDP	CE2	TYR- 1414	3.95	0	Hydrophobic	false
C6P	CG	PRO- 1440	3.96	0	Hydrophobic	false
C6P	CD2	TYR- 1446	3.64	0	Hydrophobic	false
S1P	CE2	TYR- 1446	3.86	0	Hydrophobic	false
N6A	O	ILE- 1457	2.85	160.79	H-Bond (Ligand Donor)	false
CEP	CD1	LEU- 1463	3.85	0	Hydrophobic	false
C2P	CD2	LEU- 1463	3.99	0	Hydrophobic	false
O5A	NE1	TRP- 1466	2.87	148.44	H-Bond (Protein Donor)	false
CCP	CE2	TRP- 1466	3.5	0	Hydrophobic	false
CDP	CZ2	TRP- 1466	4.09	0	Hydrophobic	false
C2P	CE2	PHE- 1467	4.49	0	Hydrophobic	false
CH3	CZ	PHE- 1467	4.38	0	Hydrophobic	false
O2B	O	HOH- 1857	2.71	159.74	H-Bond (Ligand Donor)	false
OAP	O	HOH- 1863	2.88	179.95	H-Bond (Protein Donor)	false