scPDB - 2fy5 entry

Protein Data Bank Entry:

PDB ID : 2fy5

Resolution :2.600 Å

Experimental Method : X-ray

Deposition Date : 2006-02-07

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Choline O-acetyltransferase
ID:	CLAT_HUMAN
AC:	P28329
Organism:	Homo sapiens
Reign:	Eukaryota
TaxID:	9606
EC Number:	2.3.1.6

Chains:

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

Ligand binding site composition:

B-Factor:	37.890
Number of residues:	53
Including
Standard Amino Acids:	50
Non Standard Amino Acids:	0
Water Molecules:	3
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.804	1741.500

% Hydrophobic	% Polar
43.41	56.59
According to VolSite

Ligand :

HET Code:	SOP
Formula:	C24H36N7O17P3S
Molecular weight:	819.566 g/mol
DrugBank ID:	-
Buried Surface Area:	54.11 %
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:	21

Mass center Coordinates

X	Y	Z
21.33	-4.30913	70.7994

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
CA3	CG	PRO- 98	3.38	0	Hydrophobic	false
CP9	CG	GLN- 144	4.18	0	Hydrophobic	false
S	CB	ASP- 328	3.79	0	Hydrophobic	false
CP4	CD1	ILE- 330	4.22	0	Hydrophobic	false
O32	NZ	LYS- 403	3.28	149.42	H-Bond (Protein Donor)	false
O32	NZ	LYS- 403	3.28	0	Ionic (Protein Cationic)	false
C1'	CG	LYS- 407	4.49	0	Hydrophobic	false
O32	NZ	LYS- 407	2.73	168.57	H-Bond (Protein Donor)	false
O32	NZ	LYS- 407	2.73	0	Ionic (Protein Cationic)	false
O33	NZ	LYS- 407	3.39	0	Ionic (Protein Cationic)	false
N6	O	LYS- 410	3.25	120.01	H-Bond (Ligand Donor)	false
C4'	CG	PRO- 413	4.37	0	Hydrophobic	false
O11	N	ASP- 414	2.66	160.35	H-Bond (Protein Donor)	false
CP9	CB	ASP- 414	4.03	0	Hydrophobic	false
CP1	CB	SER- 438	3.58	0	Hydrophobic	false
OP2	N	SER- 440	2.82	166.39	H-Bond (Protein Donor)	false
CPA	CD1	ILE- 452	3.78	0	Hydrophobic	false
CP9	CG2	THR- 493	4.4	0	Hydrophobic	false
CPA	CG2	THR- 493	3.48	0	Hydrophobic	false
CPA	CG2	ILE- 497	4.34	0	Hydrophobic	false
CP1	CB	SER- 540	4.05	0	Hydrophobic	false
CPB	CB	GLN- 541	4.38	0	Hydrophobic	false
NP1	O	GLN- 541	2.76	174.84	H-Bond (Ligand Donor)	false
CA1	CE2	TYR- 552	4.4	0	Hydrophobic	false