scPDB - 2iu8 entry

Protein Data Bank Entry:

PDB ID : 2iu8

Resolution :2.200 Å

Experimental Method : X-ray

Deposition Date : 2006-05-30

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-acylglucosamine N-acyltransferase
ID:	LPXD_CHLTR
AC:	P0CD76
Organism:	Chlamydia trachomatis
Reign:	Bacteria
TaxID:	272561
EC Number:	2.3.1

Chains:

Chain Name:	Percentage of Residues within binding site
A	58 %
B	42 %

Ligand binding site composition:

B-Factor:	61.874
Number of residues:	37
Including
Standard Amino Acids:	36
Non Standard Amino Acids:	0
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.425	418.500

% Hydrophobic	% Polar
35.48	64.52
According to VolSite

Ligand :

HET Code:	UD1
Formula:	C17H25N3O17P2
Molecular weight:	605.338 g/mol
DrugBank ID:	DB03397
Buried Surface Area:	58.79 %
Polar Surface area:	325.69 Å2

Number of
H-Bond Acceptors:	17
H-Bond Donors:	7
Rings:	3
Aromatic rings:	0
Anionic atoms:	2
Cationic atoms:	0
Rule of Five Violation:	3
Rotatable Bonds:	10

Mass center Coordinates

X	Y	Z
35.2788	-82.7816	-25.4404

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
C1B	CB	GLU- 32	3.86	0	Hydrophobic	false
O2	N	ILE- 33	2.82	163.98	H-Bond (Protein Donor)	false
N3	O	PHE- 43	2.93	147.89	H-Bond (Ligand Donor)	false
O4	N	ASP- 45	2.82	172.53	H-Bond (Protein Donor)	false
O4	N	ASN- 46	3.44	169.97	H-Bond (Protein Donor)	false
C2B	CZ	TYR- 49	4	0	Hydrophobic	false
O2B	OH	TYR- 49	3.08	162.23	H-Bond (Protein Donor)	false
O4'	O	PHE- 190	2.67	159.15	H-Bond (Ligand Donor)	false
O6'	N	TYR- 192	3.15	150.53	H-Bond (Protein Donor)	false
C4B	CE1	PHE- 228	4.09	0	Hydrophobic	false
O3'	NE2	HIS- 247	3.22	161	H-Bond (Protein Donor)	false
O3B	OE1	GLN- 248	3.03	147.19	H-Bond (Ligand Donor)	false
O3B	NE2	GLN- 248	3.3	128.68	H-Bond (Protein Donor)	false
C8'	CB	ALA- 264	4.06	0	Hydrophobic	false
O3B	OG	SER- 266	2.78	139.31	H-Bond (Protein Donor)	false
N2'	NE2	HIS- 284	3.19	140.02	H-Bond (Ligand Donor)	false