scPDB - 2vxk entry

Protein Data Bank Entry:

PDB ID : 2vxk

Resolution :1.800 Å

Experimental Method : X-ray

Deposition Date : 2008-07-05

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Glucosamine 6-phosphate acetyltransferase, putative
ID:	Q4WCU5_ASPFU
AC:	Q4WCU5
Organism:	Neosartorya fumigata
Reign:	Eukaryota
TaxID:	330879
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	10.759
Number of residues:	28
Including
Standard Amino Acids:	26
Non Standard Amino Acids:	0
Water Molecules:	2
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.510	421.875

% Hydrophobic	% Polar
44.80	55.20
According to VolSite

Ligand :

HET Code:	COA
Formula:	C21H32N7O16P3S
Molecular weight:	763.502 g/mol
DrugBank ID:	DB01992
Buried Surface Area:	48.69 %
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
-22.1089	-4.24412	-0.294756

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
CEP	CG2	ILE- 131	3.58	0	Hydrophobic	false
CEP	CG2	VAL- 133	4.32	0	Hydrophobic	false
CAP	CB	VAL- 133	4.34	0	Hydrophobic	false
O9P	N	VAL- 133	3.08	162.39	H-Bond (Protein Donor)	false
CAP	CG	GLN- 138	3.98	0	Hydrophobic	false
O4A	N	GLY- 139	2.93	154.36	H-Bond (Protein Donor)	false
O8A	NZ	LYS- 141	3.18	0	Ionic (Protein Cationic)	false
O1A	N	LYS- 141	2.83	146.91	H-Bond (Protein Donor)	false
O5A	N	GLY- 143	2.83	156.34	H-Bond (Protein Donor)	false
C5B	CB	LEU- 144	4.24	0	Hydrophobic	false
O2A	N	LEU- 144	2.8	153.48	H-Bond (Protein Donor)	false
N6A	O	ALA- 169	3.05	163.56	H-Bond (Ligand Donor)	false
CCP	CE2	PHE- 173	3.6	0	Hydrophobic	false
CDP	CD1	PHE- 173	4.11	0	Hydrophobic	false
CEP	CE1	PHE- 173	4.28	0	Hydrophobic	false
C5B	CD2	PHE- 173	3.84	0	Hydrophobic	false
C1B	CD	LYS- 176	4.2	0	Hydrophobic	false
C4B	CD	LYS- 176	3.83	0	Hydrophobic	false
O7A	NZ	LYS- 176	2.65	161.48	H-Bond (Protein Donor)	false
O7A	NZ	LYS- 176	2.65	0	Ionic (Protein Cationic)	false
O5A	O	HOH- 2139	2.67	158.62	H-Bond (Protein Donor)	false
O1A	O	HOH- 2141	2.69	179.96	H-Bond (Protein Donor)	false