scPDB - 4ua3 entry

Protein Data Bank Entry:

PDB ID : 4ua3

Resolution :1.850 Å

Experimental Method : X-ray

Deposition Date : 2014-08-07

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	N-alpha-acetyltransferase 40
ID:	YJQ4_SCHPO
AC:	Q9USH6
Organism:	Schizosaccharomyces pombe
Reign:	Eukaryota
TaxID:	284812
EC Number:	2.3.1

Chains:

Chain Name:	Percentage of Residues within binding site
A	81 %
B	19 %

Ligand binding site composition:

B-Factor:	59.435
Number of residues:	45
Including
Standard Amino Acids:	41
Non Standard Amino Acids:	2
Water Molecules:	2
Cofactors:	COA
Metals:	CL

Cavity properties

Ligandability	Volume (Å3)
0.587	1960.875

% Hydrophobic	% Polar
32.87	67.13
According to VolSite

Ligand :

HET Code:	COA
Formula:	C21H32N7O16P3S
Molecular weight:	763.502 g/mol
DrugBank ID:	DB01992
Buried Surface Area:	63.88 %
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
37.8394	15.2036	15.2508

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
C6P	CB	ASN- 59	4.23	0	Hydrophobic	false
C6P	SD	MET- 60	4.09	0	Hydrophobic	false
C2P	CE	MET- 60	4.11	0	Hydrophobic	false
CEP	CG1	ILE- 120	3.58	0	Hydrophobic	false
S1P	CG2	ILE- 120	4.23	0	Hydrophobic	false
N4P	O	ILE- 120	2.72	172.61	H-Bond (Ligand Donor)	false
CEP	CG	LEU- 122	4.25	0	Hydrophobic	false
O9P	N	LEU- 122	2.96	134.49	H-Bond (Protein Donor)	false
CAP	CD	ARG- 127	4.1	0	Hydrophobic	false
O4A	N	GLY- 128	2.61	169.25	H-Bond (Protein Donor)	false
O5A	N	GLY- 128	3.49	131.28	H-Bond (Protein Donor)	false
O1A	N	ASN- 130	2.97	150.88	H-Bond (Protein Donor)	false
O2A	N	GLY- 132	2.8	121.58	H-Bond (Protein Donor)	false
O7A	NZ	LYS- 133	3.16	162.47	H-Bond (Protein Donor)	false
O2A	N	LYS- 133	2.96	159.49	H-Bond (Protein Donor)	false
O7A	NZ	LYS- 133	3.16	0	Ionic (Protein Cationic)	false
O8A	NZ	LYS- 133	3.81	0	Ionic (Protein Cationic)	false
C5B	CB	LYS- 133	3.69	0	Hydrophobic	false
O5P	ND2	ASN- 159	2.87	168.18	H-Bond (Protein Donor)	false
N6A	OD1	ASN- 161	2.76	131.28	H-Bond (Ligand Donor)	false
CDP	CB	ALA- 162	4.39	0	Hydrophobic	false
C1B	CD1	PHE- 165	4.49	0	Hydrophobic	false
CCP	CE1	PHE- 165	3.73	0	Hydrophobic	false
CDP	CD2	PHE- 165	4.16	0	Hydrophobic	false
O8A	NE2	HIS- 168	3.09	154.49	H-Bond (Protein Donor)	false
C1B	CE2	PHE- 169	4.32	0	Hydrophobic	false
C4B	CZ	PHE- 169	3.61	0	Hydrophobic	false
N6A	N1A	COA- 301	2.86	155.51	H-Bond (Ligand Donor)	false
O4A	O	HOH- 524	2.72	178.88	H-Bond (Protein Donor)	false