scPDB - 4ne0 entry

Protein Data Bank Entry:

PDB ID : 4ne0

Resolution :2.170 Å

Experimental Method : X-ray

Deposition Date : 2013-10-28

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Hydroxylase
ID:	G9MBV2_STRLA
AC:	G9MBV2
Organism:	Streptomyces lavendulae subsp. lavendulae
Reign:	Bacteria
TaxID:	58340
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	40.498
Number of residues:	31
Including
Standard Amino Acids:	28
Non Standard Amino Acids:	1
Water Molecules:	2
Cofactors:
Metals:	FE

Cavity properties

Ligandability	Volume (Å3)
0.765	664.875

% Hydrophobic	% Polar
44.67	55.33
According to VolSite

Ligand :

HET Code:	ZZU
Formula:	C6H15N4O3
Molecular weight:	191.208 g/mol
DrugBank ID:	-
Buried Surface Area:	68.98 %
Polar Surface area:	151.63 Å2

Number of
H-Bond Acceptors:	5
H-Bond Donors:	5
Rings:	0
Aromatic rings:	0
Anionic atoms:	1
Cationic atoms:	2
Rule of Five Violation:	0
Rotatable Bonds:	6

Mass center Coordinates

X	Y	Z
-35.3108	14.7398	13.8248

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
CG	CD1	LEU- 151	3.92	0	Hydrophobic	false
OB	OE2	GLU- 156	3.06	146.37	H-Bond (Ligand Donor)	false
CD	CB	ASP- 208	4.24	0	Hydrophobic	false
NH2	OD2	ASP- 208	3.28	166.2	H-Bond (Ligand Donor)	false
CZ	OD2	ASP- 255	3.39	0	Ionic (Ligand Cationic)	false
CZ	OD1	ASP- 255	3.56	0	Ionic (Ligand Cationic)	false
NH2	OD2	ASP- 255	2.57	147.11	H-Bond (Ligand Donor)	false
NH2	OD1	ASP- 255	3.45	131.46	H-Bond (Ligand Donor)	false
NH1	OD2	ASP- 255	3.43	120.05	H-Bond (Ligand Donor)	false
NH1	OD1	ASP- 255	2.77	163.7	H-Bond (Ligand Donor)	false
OXT	CZ	ARG- 321	3.34	0	Ionic (Protein Cationic)	false
OB	FE	FE- 401	2.29	0	Metal Acceptor	false