scPDB - 1ey3 entry

Protein Data Bank Entry:

PDB ID : 1ey3

Resolution :2.300 Å

Experimental Method : X-ray

Deposition Date : 2000-05-05

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Enoyl-CoA hydratase, mitochondrial
ID:	ECHM_RAT
AC:	P14604
Organism:	Rattus norvegicus
Reign:	Eukaryota
TaxID:	10116
EC Number:	4.2.1.17

Chains:

Chain Name:	Percentage of Residues within binding site
B	84 %
C	16 %

Ligand binding site composition:

B-Factor:	42.034
Number of residues:	46
Including
Standard Amino Acids:	44
Non Standard Amino Acids:	0
Water Molecules:	2
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.955	1677.375

% Hydrophobic	% Polar
48.89	51.11
According to VolSite

Ligand :

HET Code:	DAK
Formula:	C32H43N8O17P3S
Molecular weight:	936.713 g/mol
DrugBank ID:	DB04117
Buried Surface Area:	54.02 %
Polar Surface area:	432.92 Å2

Number of
H-Bond Acceptors:	23
H-Bond Donors:	5
Rings:	4
Aromatic rings:	3
Anionic atoms:	4
Cationic atoms:	0
Rule of Five Violation:	2
Rotatable Bonds:	23

Mass center Coordinates

X	Y	Z
35.1324	14.816	37.2916

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
C5'	CD2	LEU- 58	3.7	0	Hydrophobic	false
CP9	CD2	LEU- 58	3.71	0	Hydrophobic	false
N6	O	ALA- 96	3.35	135.1	H-Bond (Ligand Donor)	false
NP1	O	ALA- 96	2.68	171.69	H-Bond (Ligand Donor)	false
CPB	CB	ALA- 96	4.15	0	Hydrophobic	false
N6	O	ALA- 98	3.02	137.36	H-Bond (Ligand Donor)	false
OD1	N	ALA- 98	2.81	164.01	H-Bond (Protein Donor)	false
CD4	CB	ALA- 98	4.09	0	Hydrophobic	false
N1	N	ILE- 100	2.77	171.75	H-Bond (Protein Donor)	false
CP1	CG1	ILE- 100	3.83	0	Hydrophobic	false
O2'	NZ	LYS- 101	3.36	156.25	H-Bond (Protein Donor)	false
CDA	CB	LEU- 117	4.24	0	Hydrophobic	false
CDB	CB	LEU- 117	4.1	0	Hydrophobic	false
CD6	CD1	LEU- 117	3.86	0	Hydrophobic	false
CDB	CB	TRP- 120	3.72	0	Hydrophobic	false
CPA	CZ	TYR- 137	4.05	0	Hydrophobic	false
CPB	CD2	TYR- 137	4.1	0	Hydrophobic	false
CP9	CE2	TYR- 137	3.94	0	Hydrophobic	false
CPA	CD1	LEU- 139	4.44	0	Hydrophobic	false
CPB	CD1	LEU- 139	3.83	0	Hydrophobic	false
CP4	CD1	LEU- 139	4.15	0	Hydrophobic	false
OD1	N	GLY- 141	3	166.3	H-Bond (Protein Donor)	false
CP4	CG	PRO- 163	4.45	0	Hydrophobic	false
S	CG	GLU- 164	4.13	0	Hydrophobic	false
S	CD1	LEU- 167	3.6	0	Hydrophobic	false
CD8	CB	ALA- 173	3.86	0	Hydrophobic	false
CDA	CG	LYS- 260	4	0	Hydrophobic	false
CDA	CD2	PHE- 263	3.69	0	Hydrophobic	false
CDA	CE1	TYR- 264	4.16	0	Hydrophobic	false
C2'	CZ	PHE- 279	4.31	0	Hydrophobic	false
O31	NZ	LYS- 282	3.17	129.03	H-Bond (Protein Donor)	false
O31	NZ	LYS- 282	3.17	0	Ionic (Protein Cationic)	false