scPDB - 1y7u entry

Protein Data Bank Entry:

PDB ID : 1y7u

Resolution :2.800 Å

Experimental Method : X-ray

Deposition Date : 2004-12-10

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Acyl-CoA hydrolase
ID:	Q81EE4_BACCR
AC:	Q81EE4
Organism:	Bacillus cereus
Reign:	Bacteria
TaxID:	226900
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	40.869
Number of residues:	21
Including
Standard Amino Acids:	21
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.437	347.625

% Hydrophobic	% Polar
56.31	43.69
According to VolSite

Ligand :

HET Code:	COA
Formula:	C21H32N7O16P3S
Molecular weight:	763.502 g/mol
DrugBank ID:	DB01992
Buried Surface Area:	33.59 %
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
3.21508	7.47552	27.2666

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	CG1	VAL- 60	3.31	0	Hydrophobic	false
N4P	O	THR- 61	3.24	152.63	H-Bond (Ligand Donor)	false
CEP	CB	ALA- 62	4.01	0	Hydrophobic	false
N1A	OG	SER- 63	3.29	138.81	H-Bond (Protein Donor)	false
O7A	N	ARG- 90	2.83	126.75	H-Bond (Protein Donor)	false
O7A	N	THR- 91	3.05	152.27	H-Bond (Protein Donor)	false
O8A	N	THR- 91	3.1	141.02	H-Bond (Protein Donor)	false
C5B	CG2	THR- 91	3.3	0	Hydrophobic	false
O2B	OG	SER- 92	3.09	159.11	H-Bond (Ligand Donor)	false
O7A	OG	SER- 92	2.73	173.38	H-Bond (Protein Donor)	false
O7A	N	SER- 92	2.92	151.76	H-Bond (Protein Donor)	false
C4B	CB	SER- 92	4.14	0	Hydrophobic	false
C1B	CG2	VAL- 120	3.8	0	Hydrophobic	false
C4B	CG2	VAL- 120	3.99	0	Hydrophobic	false
CEP	CG2	VAL- 120	4.4	0	Hydrophobic	false
C5B	CG	PRO- 128	4.26	0	Hydrophobic	false