scPDB - 3otq entry

Protein Data Bank Entry:

PDB ID : 3otq

Resolution :3.000 Å

Experimental Method : X-ray

Deposition Date : 2010-09-13

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:	39.716
Number of residues:	36
Including
Standard Amino Acids:	36
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.457	1417.500

% Hydrophobic	% Polar
62.38	37.62
According to VolSite

Ligand :

HET Code:	MZL
Formula:	C22H19N5O
Molecular weight:	369.419 g/mol
DrugBank ID:	-
Buried Surface Area:	67.75 %
Polar Surface area:	72.7 Å2

Number of
H-Bond Acceptors:	4
H-Bond Donors:	1
Rings:	4
Aromatic rings:	4
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	5

Mass center Coordinates

X	Y	Z
75.4891	-9.97275	68.4559

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
N17	OD1	ASP- 335	3.06	121.11	H-Bond (Ligand Donor)	false
C26	SD	MET- 339	4.43	0	Hydrophobic	false
O23	OH	TYR- 383	2.63	156.79	H-Bond (Protein Donor)	false
C12	CD2	LEU- 408	3.57	0	Hydrophobic	false
C18	CB	ARG- 410	3.97	0	Hydrophobic	false
C18	CB	SER- 415	4.48	0	Hydrophobic	false
C12	CD2	LEU- 417	4.49	0	Hydrophobic	false
C15	CD2	LEU- 417	3.82	0	Hydrophobic	false
C13	CE	MET- 419	3.88	0	Hydrophobic	false
C6	SD	MET- 419	4.34	0	Hydrophobic	false
C8	SD	MET- 419	4.09	0	Hydrophobic	false
C12	CD1	LEU- 428	3.39	0	Hydrophobic	false
O23	OH	TYR- 466	2.75	148.81	H-Bond (Protein Donor)	false
C6	CG1	VAL- 498	3.26	0	Hydrophobic	false
C22	CD1	LEU- 499	4.47	0	Hydrophobic	false