scPDB - 3i1y entry

Protein Data Bank Entry:

PDB ID : 3i1y

Resolution :2.470 Å

Experimental Method : X-ray

Deposition Date : 2009-06-28

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Bifunctional epoxide hydrolase 2
ID:	HYES_HUMAN
AC:	P34913
Organism:	Homo sapiens
Reign:	Eukaryota
TaxID:	9606
EC Number:	3.3.2.10

Chains:

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

Ligand binding site composition:

B-Factor:	50.541
Number of residues:	27
Including
Standard Amino Acids:	26
Non Standard Amino Acids:	0
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.533	401.625

% Hydrophobic	% Polar
62.18	37.82
According to VolSite

Ligand :

HET Code:	33N
Formula:	C21H20N2O
Molecular weight:	316.396 g/mol
DrugBank ID:	-
Buried Surface Area:	67.31 %
Polar Surface area:	41.99 Å2

Number of
H-Bond Acceptors:	2
H-Bond Donors:	1
Rings:	3
Aromatic rings:	3
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	6

Mass center Coordinates

X	Y	Z
75.2096	-9.42996	67.2499

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
N14	OD1	ASP- 335	3.36	124.28	H-Bond (Ligand Donor)	false
N14	OD2	ASP- 335	2.69	170.63	H-Bond (Ligand Donor)	false
C22	CE	MET- 339	4.35	0	Hydrophobic	false
O19	OH	TYR- 383	2.75	167.74	H-Bond (Protein Donor)	false
C10	CE1	TYR- 383	3.38	0	Hydrophobic	false
C11	CD2	LEU- 408	3.6	0	Hydrophobic	false
C16	SD	MET- 419	4.47	0	Hydrophobic	false
C5	SD	MET- 419	3.78	0	Hydrophobic	false
C12	CE	MET- 419	4.36	0	Hydrophobic	false
C15	CD2	LEU- 428	4.25	0	Hydrophobic	false
C8	CG1	VAL- 498	3.36	0	Hydrophobic	false
C16	CG1	VAL- 498	4.2	0	Hydrophobic	false
DuAr	DuAr	HIS- 524	3.9	0	Aromatic Face/Face	false
DuAr	DuAr	HIS- 524	3.9	0	Aromatic Face/Face	false
C13	CB	HIS- 524	3.31	0	Hydrophobic	false
C1	CH2	TRP- 525	4.19	0	Hydrophobic	false