scPDB - 4jnc entry

Protein Data Bank Entry:

PDB ID : 4jnc

Resolution :1.960 Å

Experimental Method : X-ray

Deposition Date : 2013-03-15

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:	22.174
Number of residues:	29
Including
Standard Amino Acids:	28
Non Standard Amino Acids:	0
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.534	1211.625

% Hydrophobic	% Polar
59.61	40.39
According to VolSite

Ligand :

HET Code:	1LF
Formula:	C19H23F3N6O
Molecular weight:	408.421 g/mol
DrugBank ID:	-
Buried Surface Area:	65.48 %
Polar Surface area:	83.04 Å2

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

Mass center Coordinates

X	Y	Z
-13.3948	26.3374	-13.3207

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
F01	CE1	PHE- 267	4.13	0	Hydrophobic	false
F02	CD1	PHE- 267	3.62	0	Hydrophobic	false
N1	OD2	ASP- 335	3.01	147.25	H-Bond (Ligand Donor)	false
N1	OD1	ASP- 335	2.67	144.57	H-Bond (Ligand Donor)	false
C10	CE2	TRP- 336	3.46	0	Hydrophobic	false
C01	CE	MET- 339	4.01	0	Hydrophobic	false
C04	CE	MET- 339	4.48	0	Hydrophobic	false
C06	CG2	THR- 360	4.31	0	Hydrophobic	false
C04	CG	PRO- 361	3.76	0	Hydrophobic	false
C04	CD1	ILE- 363	4.26	0	Hydrophobic	false
C04	CZ	PHE- 381	3.66	0	Hydrophobic	false
O1	OH	TYR- 383	2.51	167.33	H-Bond (Protein Donor)	false
F01	CE2	TYR- 383	3.91	0	Hydrophobic	false
F01	CE2	PHE- 387	3.83	0	Hydrophobic	false
F	CD2	LEU- 408	3.37	0	Hydrophobic	false
C16	CG	MET- 419	4.43	0	Hydrophobic	false
F01	CE	MET- 419	3.48	0	Hydrophobic	false
C09	CE1	TYR- 466	3.73	0	Hydrophobic	false
C15	CB	VAL- 498	3.74	0	Hydrophobic	false
C14	CG1	VAL- 498	4.43	0	Hydrophobic	false
C16	CG2	VAL- 498	3.79	0	Hydrophobic	false
C04	CD2	LEU- 499	4.11	0	Hydrophobic	false
C06	CD2	LEU- 499	3.78	0	Hydrophobic	false
C07	CD1	LEU- 499	3.87	0	Hydrophobic	false
C04	SD	MET- 503	4.14	0	Hydrophobic	false
DuAr	DuAr	HIS- 524	3.89	0	Aromatic Face/Face	false
C15	CB	HIS- 524	4.26	0	Hydrophobic	false
F	CZ2	TRP- 525	4.48	0	Hydrophobic	false
F02	CH2	TRP- 525	3.68	0	Hydrophobic	false