scPDB - 1s7n entry

Protein Data Bank Entry:

PDB ID : 1s7n

Resolution :2.100 Å

Experimental Method : X-ray

Deposition Date : 2004-01-29

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Acetyl transferase
ID:	Q8ZPC0_SALTY
AC:	Q8ZPC0
Organism:	Salmonella typhimurium
Reign:	Bacteria
TaxID:	99287
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	19.526
Number of residues:	35
Including
Standard Amino Acids:	32
Non Standard Amino Acids:	0
Water Molecules:	3
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.987	837.000

% Hydrophobic	% Polar
43.95	56.05
According to VolSite

Ligand :

HET Code:	COA
Formula:	C21H32N7O16P3S
Molecular weight:	763.502 g/mol
DrugBank ID:	DB01992
Buried Surface Area:	51.76 %
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
41.6604	11.874	77.0684

Binding mode :

What is Poseview ?

2D View
3D View

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
CAP	CH2	TRP- 34	4.44	0	Hydrophobic	false
C6P	CD2	LEU- 35	3.72	0	Hydrophobic	false
C6P	CB	SER- 38	4.43	0	Hydrophobic	false
C6P	CD1	LEU- 39	3.74	0	Hydrophobic	false
C2P	CD2	LEU- 39	3.58	0	Hydrophobic	false
CDP	CE1	TYR- 98	3.66	0	Hydrophobic	false
CEP	CD1	TYR- 98	3.78	0	Hydrophobic	false
N4P	O	TYR- 98	2.95	141.87	H-Bond (Ligand Donor)	false
C6P	CB	TRP- 99	3.97	0	Hydrophobic	false
CEP	CG	LEU- 100	4.02	0	Hydrophobic	false
O9P	N	LEU- 100	2.97	166.12	H-Bond (Protein Donor)	false
CAP	CG	GLN- 105	4.14	0	Hydrophobic	false
OAP	OE1	GLN- 105	2.69	174.07	H-Bond (Ligand Donor)	false
O4A	N	GLY- 106	2.86	146.25	H-Bond (Protein Donor)	false
O4B	N	GLY- 108	3.12	121.99	H-Bond (Protein Donor)	false
O5B	N	GLY- 108	3.21	132.92	H-Bond (Protein Donor)	false
O2A	N	MET- 110	2.79	127.38	H-Bond (Protein Donor)	false
CEP	CE	MET- 110	3.97	0	Hydrophobic	false
O2A	N	SER- 111	3.21	163.42	H-Bond (Protein Donor)	false
S1P	CB	CYS- 134	3.61	0	Hydrophobic	false
O5P	ND2	ASN- 138	2.83	168.59	H-Bond (Protein Donor)	false
CCP	CB	ALA- 140	4.27	0	Hydrophobic	false
CDP	CB	ALA- 140	4.18	0	Hydrophobic	false
CAP	CB	ALA- 140	4.47	0	Hydrophobic	false
CDP	CB	SER- 141	4.4	0	Hydrophobic	false
S1P	CB	SER- 141	4.06	0	Hydrophobic	false
CCP	CG2	VAL- 144	3.66	0	Hydrophobic	false
CDP	CG2	VAL- 144	4.33	0	Hydrophobic	false
O4A	O	HOH- 605	3.09	154.39	H-Bond (Protein Donor)	false
N8P	O	HOH- 627	3.28	135.71	H-Bond (Ligand Donor)	false