scPDB - 2v1o entry

Protein Data Bank Entry:

PDB ID : 2v1o

Resolution :1.780 Å

Experimental Method : X-ray

Deposition Date : 2007-05-28

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Cytosolic acyl coenzyme A thioester hydrolase
ID:	BACH_MOUSE
AC:	Q91V12
Organism:	Mus musculus
Reign:	Eukaryota
TaxID:	10090
EC Number:	3.1.2.2

Chains:

Chain Name:	Percentage of Residues within binding site
A	56 %
D	44 %

Ligand binding site composition:

B-Factor:	14.850
Number of residues:	37
Including
Standard Amino Acids:	34
Non Standard Amino Acids:	0
Water Molecules:	3
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.873	448.875

% Hydrophobic	% Polar
44.36	55.64
According to VolSite

Ligand :

HET Code:	COA
Formula:	C21H32N7O16P3S
Molecular weight:	763.502 g/mol
DrugBank ID:	DB01992
Buried Surface Area:	59.26 %
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
-24.182	20.4034	-33.1804

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
S1P	CG1	VAL- 29	4.37	0	Hydrophobic	false
S1P	CB	ILE- 34	3.91	0	Hydrophobic	false
C6P	CB	ALA- 61	3.98	0	Hydrophobic	false
N4P	O	LEU- 62	2.88	169	H-Bond (Ligand Donor)	false
CDP	CB	ALA- 63	3.89	0	Hydrophobic	false
N6A	OD1	ASP- 69	3.13	151.91	H-Bond (Ligand Donor)	false
N8P	O	PHE- 70	2.88	149.7	H-Bond (Ligand Donor)	false
C6P	CB	PHE- 70	4.4	0	Hydrophobic	false
C2P	CD1	PHE- 70	3.66	0	Hydrophobic	false
O9A	OG	SER- 90	2.58	161.17	H-Bond (Protein Donor)	false
O9A	N	HIS- 92	2.88	158.98	H-Bond (Protein Donor)	false
C4B	CB	HIS- 92	3.76	0	Hydrophobic	false
C1B	CB	SER- 93	4.49	0	Hydrophobic	false
C2P	CG2	THR- 113	4.19	0	Hydrophobic	false
C1B	CG2	VAL- 121	3.77	0	Hydrophobic	false
C4B	CG2	VAL- 121	4.18	0	Hydrophobic	false
C5B	CG1	VAL- 121	4.44	0	Hydrophobic	false
CDP	CG2	VAL- 121	3.98	0	Hydrophobic	false
CEP	CG1	VAL- 121	4.48	0	Hydrophobic	false
CEP	CD2	LEU- 123	3.77	0	Hydrophobic	false
CEP	CG2	VAL- 131	4.18	0	Hydrophobic	false
C5B	CG1	VAL- 131	3.65	0	Hydrophobic	false
O9A	OH	TYR- 152	3.46	120.82	H-Bond (Protein Donor)	false
O2B	NZ	LYS- 156	3.07	123.35	H-Bond (Protein Donor)	false
O7A	NZ	LYS- 156	2.74	149.88	H-Bond (Protein Donor)	false
O7A	NZ	LYS- 156	2.74	0	Ionic (Protein Cationic)	false
O2B	NH1	ARG- 159	2.78	136.61	H-Bond (Protein Donor)	false
DuAr	CZ	ARG- 159	3.45	164.3	Pi/Cation	false
O5P	O	HOH- 2144	2.8	176.14	H-Bond (Protein Donor)	false