scPDB - 4eub entry

Protein Data Bank Entry:

PDB ID : 4eub

Resolution :1.970 Å

Experimental Method : X-ray

Deposition Date : 2012-04-25

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Succinyl-CoA:acetate CoA-transferase
ID:	SCACT_ACEAC
AC:	B3EY95
Organism:	Acetobacter aceti
Reign:	Bacteria
TaxID:	435
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	11.114
Number of residues:	59
Including
Standard Amino Acids:	52
Non Standard Amino Acids:	0
Water Molecules:	7
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.008	448.875

% Hydrophobic	% Polar
48.87	51.13
According to VolSite

Ligand :

HET Code:	COA
Formula:	C21H32N7O16P3S
Molecular weight:	763.502 g/mol
DrugBank ID:	DB01992
Buried Surface Area:	54.39 %
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
6.68058	13.761	25.3339

Binding mode :

What is Poseview ?

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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
C6P	CE1	PHE- 92	3.79	0	Hydrophobic	false
OAP	O	VAL- 270	3.19	179.34	H-Bond (Ligand Donor)	false
C6P	CG2	VAL- 270	3.8	0	Hydrophobic	false
S1P	CG1	VAL- 270	3.51	0	Hydrophobic	false
O2A	ND2	ASN- 272	3.09	153.49	H-Bond (Protein Donor)	false
O4A	N	ASN- 272	2.88	168.97	H-Bond (Protein Donor)	false
O5A	N	VAL- 273	3.38	164.18	H-Bond (Protein Donor)	false
S1P	CB	ALA- 294	3.84	0	Hydrophobic	false
S1P	CG2	VAL- 295	4.32	0	Hydrophobic	false
N6A	O	ILE- 364	2.92	135.08	H-Bond (Ligand Donor)	false
CDP	CD1	ILE- 364	4.01	0	Hydrophobic	false
CEP	CD1	ILE- 364	4.14	0	Hydrophobic	false
C1B	CE	MET- 383	3.81	0	Hydrophobic	false
CEP	CG	MET- 383	3.82	0	Hydrophobic	false
C4B	CE	MET- 383	4.05	0	Hydrophobic	false
O9P	ND2	ASN- 384	2.78	164.75	H-Bond (Protein Donor)	false
O5A	O	HOH- 527	3.09	179.97	H-Bond (Protein Donor)	false
O9P	O	HOH- 530	2.86	164.58	H-Bond (Protein Donor)	false
O5A	O	HOH- 569	2.67	170.27	H-Bond (Protein Donor)	false
O5P	O	HOH- 593	2.87	179.97	H-Bond (Protein Donor)	false
N6A	O	HOH- 598	2.99	161.29	H-Bond (Ligand Donor)	false