scPDB - 4pzr entry

Protein Data Bank Entry:

PDB ID : 4pzr

Resolution :2.100 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:	31.173
Number of residues:	34
Including
Standard Amino Acids:	33
Non Standard Amino Acids:	0
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.096	1137.375

% Hydrophobic	% Polar
41.54	58.46
According to VolSite

Ligand :

HET Code:	COA
Formula:	C21H32N7O16P3S
Molecular weight:	763.502 g/mol
DrugBank ID:	DB01992
Buried Surface Area:	49.79 %
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
21.0708	49.5283	-0.503458

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
CDP	CD1	LEU- 1398	4.06	0	Hydrophobic	false
CEP	CD1	LEU- 1398	3.83	0	Hydrophobic	false
S1P	CG	LEU- 1398	4.13	0	Hydrophobic	false
N4P	O	LEU- 1398	3.11	158.24	H-Bond (Ligand Donor)	false
CEP	CB	SER- 1400	3.93	0	Hydrophobic	false
O9P	OG	SER- 1400	2.61	159.46	H-Bond (Protein Donor)	false
O5A	NE	ARG- 1410	2.83	151.7	H-Bond (Protein Donor)	false
O5A	NH2	ARG- 1410	2.94	141.72	H-Bond (Protein Donor)	false
O5A	CZ	ARG- 1410	3.32	0	Ionic (Protein Cationic)	false
O4A	OG1	THR- 1411	2.78	178.31	H-Bond (Protein Donor)	false
CCP	CD2	TYR- 1414	4.3	0	Hydrophobic	false
CEP	CE2	TYR- 1414	3.93	0	Hydrophobic	false
C6P	CG	PRO- 1440	4.38	0	Hydrophobic	false
C6P	CD2	TYR- 1446	3.75	0	Hydrophobic	false
C2P	CE2	TYR- 1446	3.87	0	Hydrophobic	false
N6A	O	ILE- 1457	2.77	166.58	H-Bond (Ligand Donor)	false
CDP	CD1	LEU- 1463	3.78	0	Hydrophobic	false
C2P	CD2	LEU- 1463	3.78	0	Hydrophobic	false
O4A	NE1	TRP- 1466	2.86	142.88	H-Bond (Protein Donor)	false
CCP	CE2	TRP- 1466	3.57	0	Hydrophobic	false
CBP	CZ2	TRP- 1466	4.11	0	Hydrophobic	false
OAP	O	HOH- 1838	2.83	160.29	H-Bond (Protein Donor)	false