scPDB - 2wle entry

Protein Data Bank Entry:

PDB ID : 2wle

Resolution :2.190 Å

Experimental Method : X-ray

Deposition Date : 2009-06-23

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Polysialic acid O-acetyltransferase
ID:	OATWY_NEIME
AC:	Q93S40
Organism:	Neisseria meningitidis
Reign:	Bacteria
TaxID:	487
EC Number:	/

Chains:

Chain Name:	Percentage of Residues within binding site
A	44 %
C	56 %

Ligand binding site composition:

B-Factor:	22.603
Number of residues:	44
Including
Standard Amino Acids:	43
Non Standard Amino Acids:	0
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.447	2068.875

% Hydrophobic	% Polar
49.59	50.41
According to VolSite

Ligand :

HET Code:	COA
Formula:	C21H32N7O16P3S
Molecular weight:	763.502 g/mol
DrugBank ID:	DB01992
Buried Surface Area:	53.68 %
Polar Surface area:	426.11 Å2

Number of
H-Bond Acceptors:	21
H-Bond Donors:	6
Rings:	3
Aromatic rings:	2
Anionic atoms:	4
Cationic atoms:	0
Rule of Five Violation:	3
Rotatable Bonds:	18

Mass center Coordinates

X	Y	Z
34.2894	-20.5937	-11.0794

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
C2P	CB	ALA- 110	3.46	0	Hydrophobic	false
CDP	CB	ASP- 119	4.17	0	Hydrophobic	false
C6P	CB	ASP- 119	4.22	0	Hydrophobic	false
N8P	OD1	ASP- 119	2.75	158.85	H-Bond (Ligand Donor)	false
N4P	O	ASP- 119	3.01	148.7	H-Bond (Ligand Donor)	false
CDP	CD1	ILE- 123	3.77	0	Hydrophobic	false
CDP	CH2	TRP- 145	4.27	0	Hydrophobic	false
C6P	CZ2	TRP- 145	4.15	0	Hydrophobic	false
S1P	CZ2	TRP- 145	3.93	0	Hydrophobic	false
O5P	N	ARG- 148	3.14	164.39	H-Bond (Protein Donor)	false
C2P	CG	ARG- 148	3.96	0	Hydrophobic	false
O5A	NZ	LYS- 154	2.75	169.11	H-Bond (Protein Donor)	false
O5A	NZ	LYS- 154	2.75	0	Ionic (Protein Cationic)	false
CDP	CG1	VAL- 163	4.38	0	Hydrophobic	false
CEP	CG1	VAL- 163	3.92	0	Hydrophobic	false
O9P	N	SER- 166	2.9	174.63	H-Bond (Protein Donor)	false
DuAr	DuAr	TYR- 171	3.62	0	Aromatic Face/Face	false
C2B	CD2	TYR- 171	3.61	0	Hydrophobic	false
O8A	NZ	LYS- 172	3.16	130.46	H-Bond (Protein Donor)	false
O8A	NZ	LYS- 172	3.16	0	Ionic (Protein Cationic)	false
CCP	CG1	VAL- 180	4.12	0	Hydrophobic	false
CEP	CG1	VAL- 180	3.85	0	Hydrophobic	false
C1B	CG1	VAL- 189	4.05	0	Hydrophobic	false
C4B	CB	VAL- 189	3.78	0	Hydrophobic	false
C5B	CG2	VAL- 189	4.23	0	Hydrophobic	false
O2A	NZ	LYS- 190	3.09	158.42	H-Bond (Protein Donor)	false
O4A	NZ	LYS- 190	2.95	156.89	H-Bond (Protein Donor)	false
O2A	NZ	LYS- 190	3.09	0	Ionic (Protein Cationic)	false
O4A	NZ	LYS- 190	2.95	0	Ionic (Protein Cationic)	false
O5A	NZ	LYS- 190	3.84	0	Ionic (Protein Cationic)	false