scPDB - 3ant entry

Protein Data Bank Entry:

PDB ID : 3ant

Resolution :2.400 Å

Experimental Method : X-ray

Deposition Date : 2010-09-08

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
B	100 %

Ligand binding site composition:

B-Factor:	36.387
Number of residues:	28
Including
Standard Amino Acids:	27
Non Standard Amino Acids:	0
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.570	1242.000

% Hydrophobic	% Polar
59.51	40.49
According to VolSite

Ligand :

HET Code:	S82
Formula:	C20H26N4O2
Molecular weight:	354.446 g/mol
DrugBank ID:	-
Buried Surface Area:	67.93 %
Polar Surface area:	71.26 Å2

Number of
H-Bond Acceptors:	3
H-Bond Donors:	1
Rings:	4
Aromatic rings:	2
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	4

Mass center Coordinates

X	Y	Z
54.8098	55.9667	75.6436

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	CD1	PHE- 267	4.08	0	Hydrophobic	false
N3	OD2	ASP- 335	2.87	167.57	H-Bond (Ligand Donor)	false
C15	CZ2	TRP- 336	3.7	0	Hydrophobic	false
C16	CE2	TRP- 336	3.61	0	Hydrophobic	false
C26	CE	MET- 339	4.23	0	Hydrophobic	false
C26	CG	PRO- 361	4.03	0	Hydrophobic	false
C26	CD1	ILE- 363	4.31	0	Hydrophobic	false
C25	CZ	PHE- 381	4.29	0	Hydrophobic	false
O13	OH	TYR- 383	2.68	156.81	H-Bond (Protein Donor)	false
C8	CE1	TYR- 383	3.49	0	Hydrophobic	false
C11	CD2	LEU- 408	3.31	0	Hydrophobic	false
C9	CE	MET- 419	3.69	0	Hydrophobic	false
C10	CD2	LEU- 428	3.92	0	Hydrophobic	false
O13	OH	TYR- 466	2.52	151.49	H-Bond (Protein Donor)	false
C15	CE1	TYR- 466	4.03	0	Hydrophobic	false
C6	CG1	VAL- 498	4.14	0	Hydrophobic	false
C25	CE	MET- 503	3.43	0	Hydrophobic	false