scPDB - 2vax entry

Protein Data Bank Entry:

PDB ID : 2vax

Resolution :2.600 Å

Experimental Method : X-ray

Deposition Date : 2007-09-04

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Acetyl-CoA--deacetylcephalosporin C acetyltransferase
ID:	CEFG_ACRCH
AC:	P39058
Organism:	Acremonium chrysogenum
Reign:	Eukaryota
TaxID:	5044
EC Number:	2.3.1.175

Chains:

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

Ligand binding site composition:

B-Factor:	26.083
Number of residues:	26
Including
Standard Amino Acids:	25
Non Standard Amino Acids:	1
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.612	789.750

% Hydrophobic	% Polar
41.03	58.97
According to VolSite

Ligand :

HET Code:	CSC
Formula:	C16H20N3O8S
Molecular weight:	414.410 g/mol
DrugBank ID:	DB03313
Buried Surface Area:	59.93 %
Polar Surface area:	208.91 Å2

Number of
H-Bond Acceptors:	9
H-Bond Donors:	2
Rings:	2
Aromatic rings:	0
Anionic atoms:	2
Cationic atoms:	1
Rule of Five Violation:	1
Rotatable Bonds:	10

Mass center Coordinates

X	Y	Z
83.6961	4.95364	-40.9238

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
O4A	N	THR- 60	3.46	136.67	H-Bond (Protein Donor)	false
O4B	N	THR- 60	3.45	139.2	H-Bond (Protein Donor)	false
O9	NH2	ARG- 218	2.72	157.2	H-Bond (Protein Donor)	false
C2	CD2	TYR- 225	3.49	0	Hydrophobic	false
O19	NZ	LYS- 226	3.95	0	Ionic (Protein Cationic)	false
O20	NZ	LYS- 226	3.05	0	Ionic (Protein Cationic)	false
O20	NZ	LYS- 226	3.05	131.12	H-Bond (Protein Donor)	false
O20	CZ	ARG- 234	3.58	0	Ionic (Protein Cationic)	false
N17	OH	TYR- 277	3.33	123.09	H-Bond (Ligand Donor)	false
O20	OH	TYR- 277	3.17	176.71	H-Bond (Protein Donor)	false
O1	NE2	HIS- 362	2.97	133.11	H-Bond (Protein Donor)	false
S1	CB	ASP- 363	3.64	0	Hydrophobic	false
C2	CZ	PHE- 365	4.07	0	Hydrophobic	false
S1	CG2	VAL- 366	4.23	0	Hydrophobic	false