scPDB - 2z6j entry

Protein Data Bank Entry:

PDB ID : 2z6j

Resolution :2.300 Å

Experimental Method : X-ray

Deposition Date : 2007-08-01

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	2-nitropropane dioxygenase
ID:	Q9FBC5_STREE
AC:	Q9FBC5
Organism:	Streptococcus pneumoniae
Reign:	Bacteria
TaxID:	1313
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	19.558
Number of residues:	32
Including
Standard Amino Acids:	30
Non Standard Amino Acids:	1
Water Molecules:	1
Cofactors:	FMN
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.334	843.750

% Hydrophobic	% Polar
50.00	50.00
According to VolSite

Ligand :

HET Code:	TUI
Formula:	C21H18N6O4S2
Molecular weight:	482.535 g/mol
DrugBank ID:	DB08657
Buried Surface Area:	52.68 %
Polar Surface area:	199.74 Å2

Number of
H-Bond Acceptors:	7
H-Bond Donors:	4
Rings:	4
Aromatic rings:	4
Anionic atoms:	1
Cationic atoms:	1
Rule of Five Violation:	0
Rotatable Bonds:	9

Mass center Coordinates

X	Y	Z
9.68827	1.09503	6.55752

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
S27	CB	ALA- 21	4.21	0	Hydrophobic	false
N29	ND2	ASN- 45	2.85	167.65	H-Bond (Protein Donor)	false
S23	CG	MET- 71	3.63	0	Hydrophobic	false
S27	CE	MET- 71	4	0	Hydrophobic	false
C33	SD	MET- 71	4.11	0	Hydrophobic	false
C32	CD1	LEU- 73	3.53	0	Hydrophobic	false
N16	N	ALA- 96	3.01	171.3	H-Bond (Protein Donor)	false
C6	CG	PRO- 118	3.7	0	Hydrophobic	false
C8	CD2	LEU- 122	4.29	0	Hydrophobic	false
C6	CD2	LEU- 122	4.07	0	Hydrophobic	false
N18	OE1	GLU- 137	3.38	135.76	H-Bond (Ligand Donor)	false
S23	CB	HIS- 144	4.09	0	Hydrophobic	false
C33	CB	HIS- 144	4.35	0	Hydrophobic	false
N26	N	HIS- 144	3.3	164.35	H-Bond (Protein Donor)	false
N14	O	HIS- 144	2.99	139.57	H-Bond (Ligand Donor)	false
C32	CB	HIS- 227	4.39	0	Hydrophobic	false