scPDB - 2ahv entry

Protein Data Bank Entry:

PDB ID : 2ahv

Resolution :2.000 Å

Experimental Method : X-ray

Deposition Date : 2005-07-28

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Acetate CoA-transferase YdiF
ID:	YDIF_ECO57
AC:	Q8X5X6
Organism:	Escherichia coli O157:H7
Reign:	Bacteria
TaxID:	83334
EC Number:	2.8.3.8

Chains:

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

Ligand binding site composition:

B-Factor:	29.092
Number of residues:	48
Including
Standard Amino Acids:	42
Non Standard Amino Acids:	0
Water Molecules:	6
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.933	388.125

% Hydrophobic	% Polar
50.43	49.57
According to VolSite

Ligand :

HET Code:	COA
Formula:	C21H32N7O16P3S
Molecular weight:	763.502 g/mol
DrugBank ID:	DB01992
Buried Surface Area:	44.44 %
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
6.60819	36.2779	44.6131

Binding mode :

What is Poseview ?

2D View
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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
O1A	NH1	ARG- 288	2.96	146.83	H-Bond (Protein Donor)	false
O4A	NH2	ARG- 288	2.95	177.32	H-Bond (Protein Donor)	false
O1A	CZ	ARG- 288	3.97	0	Ionic (Protein Cationic)	false
O4A	CZ	ARG- 288	3.78	0	Ionic (Protein Cationic)	false
OAP	O	VAL- 309	3.21	146.08	H-Bond (Ligand Donor)	false
O5A	N	ILE- 311	2.87	154.05	H-Bond (Protein Donor)	false
C2P	CD2	LEU- 376	3.85	0	Hydrophobic	false
O5A	OG	SER- 377	2.52	155.55	H-Bond (Protein Donor)	false
CCP	CB	SER- 377	3.66	0	Hydrophobic	false
N6A	O	ALA- 379	2.69	158.5	H-Bond (Ligand Donor)	false
CDP	CG1	VAL- 389	4.19	0	Hydrophobic	false
C1B	CE1	PHE- 392	4.24	0	Hydrophobic	false
CDP	CE2	PHE- 392	4.2	0	Hydrophobic	false
CEP	CZ	PHE- 392	3.97	0	Hydrophobic	false
S1P	CD1	ILE- 405	3.56	0	Hydrophobic	false
N6A	O	HOH- 2679	3.34	133.04	H-Bond (Ligand Donor)	false
N4P	O	HOH- 2691	3.02	145.97	H-Bond (Ligand Donor)	false
O2A	O	HOH- 2952	2.55	179.95	H-Bond (Protein Donor)	false