scPDB - 3te4 entry

Protein Data Bank Entry:

PDB ID : 3te4

Resolution :1.460 Å

Experimental Method : X-ray

Deposition Date : 2011-08-12

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Dopamine N-acetyltransferase
ID:	DNAT_DROME
AC:	Q94521
Organism:	Drosophila melanogaster
Reign:	Eukaryota
TaxID:	7227
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	9.063
Number of residues:	38
Including
Standard Amino Acids:	36
Non Standard Amino Acids:	0
Water Molecules:	2
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.227	766.125

% Hydrophobic	% Polar
54.63	45.37
According to VolSite

Ligand :

HET Code:	ACO
Formula:	C23H34N7O17P3S
Molecular weight:	805.539 g/mol
DrugBank ID:	-
Buried Surface Area:	49.7 %
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
17.1034	50.8333	17.7538

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
C6P	CD1	PHE- 43	4	0	Hydrophobic	false
C2P	CE1	PHE- 43	4.03	0	Hydrophobic	false
C6P	CB	GLU- 47	4.13	0	Hydrophobic	false
C2P	CG	GLU- 47	3.97	0	Hydrophobic	false
CDP	CG	LEU- 146	3.62	0	Hydrophobic	false
N4P	O	LEU- 146	2.86	162.89	H-Bond (Ligand Donor)	false
O	N	LEU- 146	3.02	143.75	H-Bond (Protein Donor)	false
CDP	CG2	VAL- 148	3.86	0	Hydrophobic	false
O9P	N	VAL- 148	3.05	166.19	H-Bond (Protein Donor)	false
CAP	CD	ARG- 153	4	0	Hydrophobic	false
O5A	N	GLY- 154	2.89	163.81	H-Bond (Protein Donor)	false
O1A	N	GLY- 156	2.82	151	H-Bond (Protein Donor)	false
O4A	N	ALA- 158	2.89	153.15	H-Bond (Protein Donor)	false
CCP	CB	ALA- 158	3.83	0	Hydrophobic	false
CDP	CB	ALA- 158	4.24	0	Hydrophobic	false
CH3	CG1	VAL- 179	3.79	0	Hydrophobic	false
CEP	CB	SER- 186	4.29	0	Hydrophobic	false
C5B	CG2	VAL- 189	3.76	0	Hydrophobic	false
CCP	CG2	VAL- 189	4.25	0	Hydrophobic	false
CEP	CG2	VAL- 189	4.41	0	Hydrophobic	false
O7A	NZ	LYS- 192	3.67	0	Ionic (Protein Cationic)	false
O8A	NZ	LYS- 192	2.73	0	Ionic (Protein Cationic)	false
O2A	NZ	LYS- 192	2.75	0	Ionic (Protein Cationic)	false
O8A	NZ	LYS- 192	2.73	152.68	H-Bond (Protein Donor)	false
O2A	NZ	LYS- 192	2.75	170.92	H-Bond (Protein Donor)	false
O4A	O	HOH- 236	2.69	179.96	H-Bond (Protein Donor)	false