scPDB - 5iqf entry

Protein Data Bank Entry:

PDB ID : 5iqf

Resolution :2.350 Å

Experimental Method : X-ray

Deposition Date : 2016-03-10

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Bifunctional AAC/APH
ID:	AACA_STAAU
AC:	P0A0C1
Organism:	Staphylococcus aureus
Reign:	Bacteria
TaxID:	1280
EC Number:	2.3.1

Chains:

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

Ligand binding site composition:

B-Factor:	41.917
Number of residues:	36
Including
Standard Amino Acids:	33
Non Standard Amino Acids:	2
Water Molecules:	1
Cofactors:
Metals:	MG MG

Cavity properties

Ligandability	Volume (Å3)
0.557	1822.500

% Hydrophobic	% Polar
42.59	57.41
According to VolSite

Ligand :

HET Code:	GDP
Formula:	C10H12N5O11P2
Molecular weight:	440.177 g/mol
DrugBank ID:	DB04315
Buried Surface Area:	69.89 %
Polar Surface area:	276.39 Å2

Number of
H-Bond Acceptors:	14
H-Bond Donors:	4
Rings:	3
Aromatic rings:	1
Anionic atoms:	3
Cationic atoms:	0
Rule of Five Violation:	1
Rotatable Bonds:	6

Mass center Coordinates

X	Y	Z
75.457	28.8721	40.6923

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
C1'	CD1	ILE- 208	3.53	0	Hydrophobic	false
O3B	N	ASP- 213	3.01	151.25	H-Bond (Protein Donor)	false
O3B	N	SER- 214	2.89	141.68	H-Bond (Protein Donor)	false
C1'	CB	ALA- 216	4.24	0	Hydrophobic	false
C5'	CB	ALA- 216	4.03	0	Hydrophobic	false
O2B	NZ	LYS- 226	4	0	Ionic (Protein Cationic)	false
O1A	NZ	LYS- 226	2.77	0	Ionic (Protein Cationic)	false
O1A	NZ	LYS- 226	2.77	135.42	H-Bond (Protein Donor)	false
N7	OH	TYR- 274	2.72	148.27	H-Bond (Protein Donor)	false
O6	N	ILE- 277	2.94	165.06	H-Bond (Protein Donor)	false
N1	O	ILE- 277	2.88	164.96	H-Bond (Ligand Donor)	false
N2	O	ILE- 277	3.33	137.09	H-Bond (Ligand Donor)	false
C2'	CZ	PHE- 281	3.87	0	Hydrophobic	false
C2'	CD1	ILE- 392	3.66	0	Hydrophobic	false
O1B	MG	MG- 700	2.06	0	Metal Acceptor	false
O2A	MG	MG- 700	2.02	0	Metal Acceptor	false
O2B	MG	MG- 702	1.92	0	Metal Acceptor	false
N2	O	HOH- 1023	3.05	133.54	H-Bond (Ligand Donor)	false