scPDB - 3i28 entry

Protein Data Bank Entry:

PDB ID : 3i28

Resolution :1.950 Å

Experimental Method : X-ray

Deposition Date : 2009-06-29

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:	41.571
Number of residues:	35
Including
Standard Amino Acids:	34
Non Standard Amino Acids:	0
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.482	469.125

% Hydrophobic	% Polar
61.87	38.13
According to VolSite

Ligand :

HET Code:	34N
Formula:	C24H21FN2O3S
Molecular weight:	436.499 g/mol
DrugBank ID:	-
Buried Surface Area:	64.06 %
Polar Surface area:	95.41 Å2

Number of
H-Bond Acceptors:	4
H-Bond Donors:	1
Rings:	3
Aromatic rings:	3
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	7

Mass center Coordinates

X	Y	Z
75.4116	-9.19874	67.857

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
F29	CE1	PHE- 267	4.03	0	Hydrophobic	false
C30	CG	PRO- 268	4.44	0	Hydrophobic	false
N14	OD1	ASP- 335	3.12	127.89	H-Bond (Ligand Donor)	false
N14	OD2	ASP- 335	2.54	155.95	H-Bond (Ligand Donor)	false
C19	CG2	THR- 360	4.39	0	Hydrophobic	false
O16	OH	TYR- 383	2.62	166.36	H-Bond (Protein Donor)	false
F29	CZ	PHE- 387	3.4	0	Hydrophobic	false
C28	CD2	LEU- 408	3.79	0	Hydrophobic	false
C30	CD2	LEU- 408	3.55	0	Hydrophobic	false
C1	CE	MET- 419	3.79	0	Hydrophobic	false
C9	SD	MET- 419	4.05	0	Hydrophobic	false
C26	SD	MET- 419	3.72	0	Hydrophobic	false
C10	SD	MET- 419	3.99	0	Hydrophobic	false
F29	CD1	LEU- 428	3.99	0	Hydrophobic	false
O4	N	PHE- 497	2.89	162.96	H-Bond (Protein Donor)	false
C1	CB	PHE- 497	4.27	0	Hydrophobic	false
C1	CG2	VAL- 498	4.44	0	Hydrophobic	false
C6	CG2	VAL- 498	3.26	0	Hydrophobic	false
C6	CB	HIS- 524	3.62	0	Hydrophobic	false
C11	CH2	TRP- 525	4.41	0	Hydrophobic	false