scPDB - 4hai entry

Protein Data Bank Entry:

PDB ID : 4hai

Resolution :2.550 Å

Experimental Method : X-ray

Deposition Date : 2012-09-26

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:	3.1.3.76

Chains:

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

Ligand binding site composition:

B-Factor:	64.691
Number of residues:	33
Including
Standard Amino Acids:	32
Non Standard Amino Acids:	0
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.661	1147.500

% Hydrophobic	% Polar
59.71	40.29
According to VolSite

Ligand :

HET Code:	I23
Formula:	C22H34N2O3S
Molecular weight:	406.582 g/mol
DrugBank ID:	-
Buried Surface Area:	61.24 %
Polar Surface area:	74.86 Å2

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

Mass center Coordinates

X	Y	Z
16.2029	9.43475	13.7773

Binding mode :

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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
C26	CD1	PHE- 267	4.01	0	Hydrophobic	false
C6	CE2	TRP- 336	3.87	0	Hydrophobic	false
C5	CD2	TRP- 336	3.98	0	Hydrophobic	false
C4	CZ3	TRP- 336	4.39	0	Hydrophobic	false
C4	CG	MET- 339	4.35	0	Hydrophobic	false
C5	CG2	THR- 360	4.24	0	Hydrophobic	false
C1	CE1	PHE- 381	3.88	0	Hydrophobic	false
C24	CG	TYR- 383	3.97	0	Hydrophobic	false
C10	CZ	TYR- 383	3.73	0	Hydrophobic	false
C23	CB	MET- 419	4.22	0	Hydrophobic	false
C22	CB	MET- 419	3.37	0	Hydrophobic	false
C24	CD1	LEU- 428	3.64	0	Hydrophobic	false
O28	OH	TYR- 466	2.65	129.74	H-Bond (Protein Donor)	false
C12	CG1	VAL- 498	3.73	0	Hydrophobic	false
C11	CG2	VAL- 498	3.98	0	Hydrophobic	false
C3	CD2	LEU- 499	4.36	0	Hydrophobic	false
C1	CD2	LEU- 499	3.96	0	Hydrophobic	false
C18	CB	HIS- 524	3.99	0	Hydrophobic	false
C26	CH2	TRP- 525	4.4	0	Hydrophobic	false
C18	CZ2	TRP- 525	3.5	0	Hydrophobic	false