scPDB - 3bj8 entry

Protein Data Bank Entry:

PDB ID : 3bj8

Resolution :2.300 Å

Experimental Method : X-ray

Deposition Date : 2007-12-03

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Diamine acetyltransferase 1
ID:	SAT1_MOUSE
AC:	P48026
Organism:	Mus musculus
Reign:	Eukaryota
TaxID:	10090
EC Number:	/

Chains:

Chain Name:	Percentage of Residues within binding site
A	96 %
B	4 %

Ligand binding site composition:

B-Factor:	40.124
Number of residues:	29
Including
Standard Amino Acids:	28
Non Standard Amino Acids:	0
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.752	924.750

% Hydrophobic	% Polar
40.51	59.49
According to VolSite

Ligand :

HET Code:	COA
Formula:	C21H32N7O16P3S
Molecular weight:	763.502 g/mol
DrugBank ID:	DB01992
Buried Surface Area:	40.05 %
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
6.87796	53.3922	45.3095

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
S1P	CB	PHE- 94	4.23	0	Hydrophobic	false
CEP	CE2	PHE- 94	3.52	0	Hydrophobic	false
C6P	CE1	PHE- 95	3.62	0	Hydrophobic	false
CEP	CG2	VAL- 96	4.06	0	Hydrophobic	false
CAP	CB	VAL- 96	4.31	0	Hydrophobic	false
O9P	N	VAL- 96	2.73	146.2	H-Bond (Protein Donor)	false
CAP	CD	ARG- 101	3.81	0	Hydrophobic	false
O1A	N	GLY- 102	3.06	131.35	H-Bond (Protein Donor)	false
O1A	N	GLY- 104	2.9	130.28	H-Bond (Protein Donor)	false
O3A	N	GLY- 106	3.23	128.67	H-Bond (Protein Donor)	false
O4A	N	GLY- 106	3.32	150.6	H-Bond (Protein Donor)	false
O2A	N	SER- 107	3.38	151.47	H-Bond (Protein Donor)	false
O2A	OG	SER- 107	2.68	139.68	H-Bond (Protein Donor)	false
C5B	CE1	PHE- 139	3.42	0	Hydrophobic	false
CCP	CZ	PHE- 139	4.11	0	Hydrophobic	false
O7A	CZ	ARG- 142	3.2	0	Ionic (Protein Cationic)	false
O7A	NH2	ARG- 142	2.72	146.31	H-Bond (Protein Donor)	false
O7A	NE	ARG- 142	2.87	140.56	H-Bond (Protein Donor)	false
O7A	NH1	ARG- 143	3.23	158.84	H-Bond (Protein Donor)	false
O8A	NH2	ARG- 143	2.73	176.15	H-Bond (Protein Donor)	false
O8A	CZ	ARG- 143	3.56	0	Ionic (Protein Cationic)	false
O4A	O	HOH- 419	2.72	179.97	H-Bond (Protein Donor)	false