scPDB - 2p2q entry

Protein Data Bank Entry:

PDB ID : 2p2q

Resolution :2.420 Å

Experimental Method : X-ray

Deposition Date : 2007-03-07

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Acetyl-coenzyme A synthetase
ID:	ACSA_SALTY
AC:	Q8ZKF6
Organism:	Salmonella typhimurium
Reign:	Bacteria
TaxID:	99287
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	25.265
Number of residues:	33
Including
Standard Amino Acids:	31
Non Standard Amino Acids:	0
Water Molecules:	2
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.821	1744.875

% Hydrophobic	% Polar
47.78	52.22
According to VolSite

Ligand :

HET Code:	PRX
Formula:	C13H19N5O7P
Molecular weight:	388.293 g/mol
DrugBank ID:	DB03230
Buried Surface Area:	73.4 %
Polar Surface area:	187.7 Å2

Number of
H-Bond Acceptors:	11
H-Bond Donors:	3
Rings:	3
Aromatic rings:	2
Anionic atoms:	1
Cationic atoms:	0
Rule of Five Violation:	1
Rotatable Bonds:	7

Mass center Coordinates

X	Y	Z
-36.1333	66.981	23.5212

Binding mode :

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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
C2P	CG1	VAL- 310	3.79	0	Hydrophobic	false
C3P	CG2	VAL- 386	3.61	0	Hydrophobic	false
N7	N	GLY- 387	3.08	138.14	H-Bond (Protein Donor)	false
N6	OD1	ASP- 411	2.79	149.77	H-Bond (Ligand Donor)	false
N6	O	THR- 412	2.69	152.25	H-Bond (Ligand Donor)	false
C3P	CE2	TRP- 414	3.49	0	Hydrophobic	false
O3'	NE2	GLN- 415	2.72	135.91	H-Bond (Protein Donor)	false
C5'	CB	GLN- 415	3.42	0	Hydrophobic	false
O1P	N	THR- 416	2.82	149.28	H-Bond (Protein Donor)	false
O2'	OD1	ASP- 500	2.6	157.85	H-Bond (Ligand Donor)	false
O2'	OD2	ASP- 500	3.35	120.5	H-Bond (Ligand Donor)	false
O3'	OD1	ASP- 500	3.35	151.23	H-Bond (Ligand Donor)	false
O3'	OD2	ASP- 500	2.62	145.69	H-Bond (Ligand Donor)	false
O3'	NH1	ARG- 515	3.08	149.58	H-Bond (Protein Donor)	false
O1P	CZ	ARG- 526	3.89	0	Ionic (Protein Cationic)	false
O1P	NH1	ARG- 526	2.78	136.1	H-Bond (Protein Donor)	false