scPDB - 2jt2 entry

Protein Data Bank Entry:

PDB ID : 2jt2

Resolution : Å

Experimental Method : NMR

Deposition Date : 2007-07-18

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	UDP-3-O-acyl-N-acetylglucosamine deacetylase
ID:	LPXC_AQUAE
AC:	O67648
Organism:	Aquifex aeolicus
Reign:	Bacteria
TaxID:	224324
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	0.000
Number of residues:	41
Including
Standard Amino Acids:	40
Non Standard Amino Acids:	1
Water Molecules:	0
Cofactors:
Metals:	ZN

Cavity properties

Ligandability	Volume (Å3)
0.280	837.000

% Hydrophobic	% Polar
36.29	63.71
According to VolSite

Ligand :

HET Code:	C90
Formula:	C24H28N3O5
Molecular weight:	438.496 g/mol
DrugBank ID:	DB07536
Buried Surface Area:	63.45 %
Polar Surface area:	112.33 Å2

Number of
H-Bond Acceptors:	5
H-Bond Donors:	5
Rings:	3
Aromatic rings:	2
Anionic atoms:	0
Cationic atoms:	1
Rule of Five Violation:	0
Rotatable Bonds:	8

Mass center Coordinates

X	Y	Z
-11.6498	9.28184	-0.529312

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
C12	CD1	ILE- 18	3.71	0	Hydrophobic	false
O24	OE2	GLU- 73	3.01	159.17	H-Bond (Protein Donor)	false
CE1	CG2	THR- 179	4.3	0	Hydrophobic	false
CF1	CB	THR- 179	4.12	0	Hydrophobic	false
N17	OG1	THR- 179	2.78	153.15	H-Bond (Ligand Donor)	false
C21	CE1	PHE- 180	3.81	0	Hydrophobic	false
C11	CB	ALA- 181	3.97	0	Hydrophobic	false
CE1	CB	ALA- 181	3.22	0	Hydrophobic	false
CA1	CD1	ILE- 186	4.03	0	Hydrophobic	false
CA2	CD1	ILE- 186	3.81	0	Hydrophobic	false
C6	CD1	ILE- 186	4.38	0	Hydrophobic	false
C9	CD1	ILE- 186	4.38	0	Hydrophobic	false
CD1	CG2	ILE- 186	3.79	0	Hydrophobic	false
CE2	CD1	ILE- 189	3.82	0	Hydrophobic	false
CC2	CD2	LEU- 200	4.27	0	Hydrophobic	false
CD2	CG2	THR- 203	3.53	0	Hydrophobic	false
C10	CG2	THR- 203	3.51	0	Hydrophobic	false
CE1	CG2	THR- 203	3.51	0	Hydrophobic	false
C9	CG2	VAL- 205	4.17	0	Hydrophobic	false
CA2	CG1	VAL- 205	4.29	0	Hydrophobic	false
CC2	CG2	VAL- 205	3.44	0	Hydrophobic	false
CA2	CD2	TYR- 212	3.93	0	Hydrophobic	false
O20	NZ	LYS- 227	3.29	152.77	H-Bond (Protein Donor)	false
O20	OD2	ASP- 230	3.39	154.87	H-Bond (Ligand Donor)	false
N23	NE2	HIS- 253	3.1	122.51	H-Bond (Ligand Donor)	false
O22	ZN	ZN- 336	2.19	0	Metal Acceptor	false
O24	ZN	ZN- 336	2	0	Metal Acceptor	false