scPDB - 2ibu entry

Protein Data Bank Entry:

PDB ID : 2ibu

Resolution :1.900 Å

Experimental Method : X-ray

Deposition Date : 2006-09-12

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Acetyl-CoA acetyltransferase, mitochondrial
ID:	THIL_HUMAN
AC:	P24752
Organism:	Homo sapiens
Reign:	Eukaryota
TaxID:	9606
EC Number:	2.3.1.9

Chains:

Chain Name:	Percentage of Residues within binding site
A	2 %
C	95 %
D	2 %

Ligand binding site composition:

B-Factor:	30.511
Number of residues:	46
Including
Standard Amino Acids:	40
Non Standard Amino Acids:	1
Water Molecules:	5
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.078	384.750

% Hydrophobic	% Polar
55.26	44.74
According to VolSite

Ligand :

HET Code:	COA
Formula:	C21H32N7O16P3S
Molecular weight:	763.502 g/mol
DrugBank ID:	DB01992
Buried Surface Area:	47.54 %
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
7.47194	65.8923	76.6899

Binding mode :

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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
C2P	SG	CSO- 126	4.26	0	Hydrophobic	false
C6P	CD1	LEU- 184	4.23	0	Hydrophobic	false
S1P	CB	MET- 193	3.73	0	Hydrophobic	false
N1A	N	ASP- 260	3.28	160.78	H-Bond (Protein Donor)	false
O2B	NZ	LYS- 263	2.88	125.21	H-Bond (Protein Donor)	false
O3B	NZ	LYS- 263	2.86	155.25	H-Bond (Protein Donor)	false
O7A	NZ	LYS- 263	2.9	123.7	H-Bond (Protein Donor)	false
O7A	NZ	LYS- 263	2.9	0	Ionic (Protein Cationic)	false
C1B	CD2	LEU- 267	3.54	0	Hydrophobic	false
C4B	CD2	LEU- 267	3.99	0	Hydrophobic	false
CDP	CG2	VAL- 270	4.19	0	Hydrophobic	false
CDP	CZ	PHE- 271	3.77	0	Hydrophobic	false
CEP	CZ	PHE- 271	4.39	0	Hydrophobic	false
C5B	CB	ALA- 280	4.11	0	Hydrophobic	false
CCP	CB	ALA- 280	4.28	0	Hydrophobic	false
CDP	CB	ALA- 280	4.34	0	Hydrophobic	false
N8P	O	SER- 284	2.95	131.65	H-Bond (Ligand Donor)	false
CAP	CG	LEU- 286	4.26	0	Hydrophobic	false
C6P	CD2	LEU- 286	3.85	0	Hydrophobic	false
S1P	CE1	PHE- 325	3.96	0	Hydrophobic	false
C2P	CB	ALA- 355	3.56	0	Hydrophobic	false
S1P	CE2	PHE- 356	3.46	0	Hydrophobic	false
N4P	O	HOH- 6011	3.09	147.69	H-Bond (Ligand Donor)	false
O9P	O	HOH- 6104	2.54	158.51	H-Bond (Protein Donor)	false