scPDB - 3mqg entry

Protein Data Bank Entry:

PDB ID : 3mqg

Resolution :1.430 Å

Experimental Method : X-ray

Deposition Date : 2010-04-28

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Lipopolysaccharides biosynthesis acetyltransferase
ID:	A9IH93_BORPD
AC:	A9IH93
Organism:	Bordetella petrii
Reign:	Bacteria
TaxID:	340100
EC Number:	/

Chains:

Chain Name:	Percentage of Residues within binding site
E	41 %
F	59 %

Ligand binding site composition:

B-Factor:	9.950
Number of residues:	47
Including
Standard Amino Acids:	44
Non Standard Amino Acids:	1
Water Molecules:	2
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.034	1161.000

% Hydrophobic	% Polar
46.51	53.49
According to VolSite

Ligand :

HET Code:	ACO
Formula:	C23H34N7O17P3S
Molecular weight:	805.539 g/mol
DrugBank ID:	-
Buried Surface Area:	54.75 %
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
24.7044	7.59549	-2.89414

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
S1P	CG	GLN- 59	4.13	0	Hydrophobic	false
CH3	CE2	TYR- 65	3.55	0	Hydrophobic	false
C2P	CE2	PHE- 75	3.96	0	Hydrophobic	false
S1P	CZ	PHE- 75	3.54	0	Hydrophobic	false
S1P	CG	PRO- 78	3.97	0	Hydrophobic	false
CH3	CG	PRO- 78	3.8	0	Hydrophobic	false
C6P	CG2	THR- 83	4.45	0	Hydrophobic	false
O	N	ASN- 84	2.98	160.28	H-Bond (Protein Donor)	false
N4P	O	VAL- 85	2.84	169.91	H-Bond (Ligand Donor)	false
C2P	CB	VAL- 85	4	0	Hydrophobic	false
O5A	OH	TYR- 86	2.68	149.76	H-Bond (Protein Donor)	false
CDP	CE1	TYR- 86	4.02	0	Hydrophobic	false
CCP	CZ	TYR- 86	3.69	0	Hydrophobic	false
N8P	O	TYR- 86	2.83	144.77	H-Bond (Ligand Donor)	false
C2P	CG	PRO- 88	3.71	0	Hydrophobic	false
O5P	N	ALA- 111	2.85	177.36	H-Bond (Protein Donor)	false
CAP	CG1	VAL- 116	4.21	0	Hydrophobic	false
CDP	CE2	PHE- 126	3.81	0	Hydrophobic	false
N6A	O	ALA- 129	2.92	174.96	H-Bond (Ligand Donor)	false
O9P	N	ALA- 129	2.96	164.54	H-Bond (Protein Donor)	false
O2B	ND2	ASN- 134	3.03	165.01	H-Bond (Protein Donor)	false
CEP	CD1	LEU- 142	3.91	0	Hydrophobic	false
C4B	CD1	ILE- 151	3.92	0	Hydrophobic	false
CDP	CE	MET- 154	3.98	0	Hydrophobic	false
O4A	NE2	GLN- 160	2.81	169.03	H-Bond (Protein Donor)	false