scPDB - 2vat entry

Protein Data Bank Entry:

PDB ID : 2vat

Resolution :2.200 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
I	100 %

Ligand binding site composition:

B-Factor:	23.538
Number of residues:	33
Including
Standard Amino Acids:	31
Non Standard Amino Acids:	0
Water Molecules:	2
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.473	816.750

% Hydrophobic	% Polar
35.54	64.46
According to VolSite

Ligand :

HET Code:	COA
Formula:	C21H32N7O16P3S
Molecular weight:	763.502 g/mol
DrugBank ID:	DB01992
Buried Surface Area:	46.1 %
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
98.2354	10.9579	64.0567

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	THR- 58	4.13	0	Hydrophobic	false
C2P	CB	LEU- 59	4.48	0	Hydrophobic	false
S1P	CB	SER- 149	4.2	0	Hydrophobic	false
C6P	CD2	TYR- 225	4.18	0	Hydrophobic	false
C2P	CZ	TYR- 225	3.68	0	Hydrophobic	false
O4A	NZ	LYS- 226	2.74	172.61	H-Bond (Protein Donor)	false
O4A	NZ	LYS- 226	2.74	0	Ionic (Protein Cationic)	false
O1A	NE	ARG- 234	2.88	147.73	H-Bond (Protein Donor)	false
O4A	NE	ARG- 234	3.34	130.03	H-Bond (Protein Donor)	false
O4A	NH1	ARG- 234	2.8	147.04	H-Bond (Protein Donor)	false
O1A	CZ	ARG- 234	3.89	0	Ionic (Protein Cationic)	false
O4A	CZ	ARG- 234	3.48	0	Ionic (Protein Cationic)	false
N7A	N	GLY- 268	2.78	133.95	H-Bond (Protein Donor)	false
N1A	OG	SER- 276	2.58	174.6	H-Bond (Protein Donor)	false
C1B	CD2	TYR- 277	4.46	0	Hydrophobic	false
C1B	CD1	TYR- 280	3.76	0	Hydrophobic	false
C3B	CE1	TYR- 280	4.35	0	Hydrophobic	false
O7A	NZ	LYS- 284	3.51	0	Ionic (Protein Cationic)	false
O9A	NZ	LYS- 284	3.44	0	Ionic (Protein Cationic)	false
O9A	NZ	LYS- 284	3.44	122.49	H-Bond (Protein Donor)	false
S1P	CZ	PHE- 365	3.75	0	Hydrophobic	false
CDP	CG1	VAL- 366	3.83	0	Hydrophobic	false
CCP	SD	MET- 367	4.39	0	Hydrophobic	false
CDP	SD	MET- 367	3.84	0	Hydrophobic	false