scPDB - 3hav entry

Protein Data Bank Entry:

PDB ID : 3hav

Resolution :2.450 Å

Experimental Method : X-ray

Deposition Date : 2009-05-02

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Aminoglycoside phosphotransferase
ID:	Q9EVD7_ENTFC
AC:	Q9EVD7
Organism:	Enterococcus faecium
Reign:	Bacteria
TaxID:	1352
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	40.863
Number of residues:	30
Including
Standard Amino Acids:	27
Non Standard Amino Acids:	1
Water Molecules:	2
Cofactors:
Metals:	MG

Cavity properties

Ligandability	Volume (Å3)
0.435	374.625

% Hydrophobic	% Polar
43.24	56.76
According to VolSite

Ligand :

HET Code:	ATP
Formula:	C10H12N5O13P3
Molecular weight:	503.149 g/mol
DrugBank ID:	DB00171
Buried Surface Area:	47.11 %
Polar Surface area:	319.88 Å2

Number of
H-Bond Acceptors:	17
H-Bond Donors:	3
Rings:	3
Aromatic rings:	2
Anionic atoms:	4
Cationic atoms:	0
Rule of Five Violation:	2
Rotatable Bonds:	8

Mass center Coordinates

X	Y	Z
-54.8584	-32.1526	1.82135

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
C1'	CD1	LEU- 24	4.45	0	Hydrophobic	false
C5'	CB	LEU- 24	4.18	0	Hydrophobic	false
O1B	OG	SER- 25	2.94	154.15	H-Bond (Protein Donor)	false
O3A	OG	SER- 25	3.05	132.5	H-Bond (Protein Donor)	false
C5'	CB	SER- 25	4.12	0	Hydrophobic	false
O1A	OG1	THR- 32	2.55	164.58	H-Bond (Protein Donor)	false
C5'	CG2	THR- 32	4.31	0	Hydrophobic	false
O1G	NZ	LYS- 42	3.34	127.71	H-Bond (Protein Donor)	false
O1A	NZ	LYS- 42	3.08	151.21	H-Bond (Protein Donor)	false
O1G	NZ	LYS- 42	3.34	0	Ionic (Protein Cationic)	false
O2G	NZ	LYS- 42	3.55	0	Ionic (Protein Cationic)	false
O1A	NZ	LYS- 42	3.08	0	Ionic (Protein Cationic)	false
O2A	NZ	LYS- 42	3.31	0	Ionic (Protein Cationic)	false
N6	O	LYS- 86	3.21	126.83	H-Bond (Ligand Donor)	false
N1	N	ILE- 88	2.89	159.85	H-Bond (Protein Donor)	false
C2'	CD1	ILE- 209	3.87	0	Hydrophobic	false
O2'	O	HOH- 322	2.84	145.22	H-Bond (Ligand Donor)	false
O1G	MG	MG- 402	2.41	0	Metal Acceptor	false
O2B	MG	MG- 402	2.26	0	Metal Acceptor	false
O2A	MG	MG- 402	2.54	0	Metal Acceptor	false