scPDB - 3epy entry

Protein Data Bank Entry:

PDB ID : 3epy

Resolution :2.000 Å

Experimental Method : X-ray

Deposition Date : 2008-09-30

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Acyl-CoA-binding domain-containing protein 7
ID:	ACBD7_HUMAN
AC:	Q8N6N7
Organism:	Homo sapiens
Reign:	Eukaryota
TaxID:	9606
EC Number:	/

Chains:

Chain Name:	Percentage of Residues within binding site
A	73 %
B	27 %

Ligand binding site composition:

B-Factor:	31.999
Number of residues:	15
Including
Standard Amino Acids:	15
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.636	523.125

% Hydrophobic	% Polar
54.84	45.16
According to VolSite

Ligand :

HET Code:	COA
Formula:	C21H32N7O16P3S
Molecular weight:	763.502 g/mol
DrugBank ID:	DB01992
Buried Surface Area:	34.68 %
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
65.9258	15.0164	-14.0923

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
N7A	NH2	ARG- 15	3.12	126.83	H-Bond (Protein Donor)	false
C1B	CD1	TYR- 30	3.94	0	Hydrophobic	false
C4B	CE1	TYR- 30	3.79	0	Hydrophobic	false
O9A	OH	TYR- 30	2.77	161.68	H-Bond (Protein Donor)	false
DuAr	DuAr	TYR- 33	3.64	0	Aromatic Face/Face	false
C1B	CE2	TYR- 33	3.95	0	Hydrophobic	false
O9A	NZ	LYS- 34	3.04	154.43	H-Bond (Protein Donor)	false
O9A	NZ	LYS- 34	3.04	0	Ionic (Protein Cationic)	false
O8A	NZ	LYS- 56	2.76	170.6	H-Bond (Protein Donor)	false
O1A	NZ	LYS- 56	2.58	154.89	H-Bond (Protein Donor)	false
O8A	NZ	LYS- 56	2.76	0	Ionic (Protein Cationic)	false
O1A	NZ	LYS- 56	2.58	0	Ionic (Protein Cationic)	false
N1A	OH	TYR- 75	2.53	144.04	H-Bond (Protein Donor)	false
N6A	OH	TYR- 75	3.03	123.85	H-Bond (Ligand Donor)	false