scPDB - 4j03 entry

Protein Data Bank Entry:

PDB ID : 4j03

Resolution :2.920 Å

Experimental Method : X-ray

Deposition Date : 2013-01-30

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:	7.590	7.590	7.590	0.000	7.590	1

List of CHEMBLId :

CHEMBL1358

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:	57.663
Number of residues:	39
Including
Standard Amino Acids:	39
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.575	671.625

% Hydrophobic	% Polar
59.80	40.20
According to VolSite

Ligand :

HET Code:	FVS
Formula:	C32H47F5O3S
Molecular weight:	606.771 g/mol
DrugBank ID:	-
Buried Surface Area:	56.11 %
Polar Surface area:	76.74 Å2

Number of
H-Bond Acceptors:	3
H-Bond Donors:	2
Rings:	4
Aromatic rings:	1
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	2
Rotatable Bonds:	15

Mass center Coordinates

X	Y	Z
12.749	9.39939	20.4766

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
FAF	CE1	PHE- 267	4.26	0	Hydrophobic	false
FAI	CD1	PHE- 267	4.08	0	Hydrophobic	false
CAQ	CE2	TRP- 336	3.94	0	Hydrophobic	false
CAO	CG2	THR- 360	4.22	0	Hydrophobic	false
CAR	CD1	ILE- 363	4.46	0	Hydrophobic	false
CAA	CG2	ILE- 363	3.45	0	Hydrophobic	false
CAK	CB	ALA- 365	4.44	0	Hydrophobic	false
CBJ	CB	PRO- 371	4.16	0	Hydrophobic	false
CAW	CB	PRO- 371	4.5	0	Hydrophobic	false
CBG	CB	SER- 374	3.83	0	Hydrophobic	false
CAU	CD1	ILE- 375	4.18	0	Hydrophobic	false
CAW	CD1	ILE- 375	4.48	0	Hydrophobic	false
CAR	CZ	PHE- 381	4.12	0	Hydrophobic	false
CAN	CE1	PHE- 381	3.67	0	Hydrophobic	false
CAZ	CE2	PHE- 381	4.09	0	Hydrophobic	false
FAG	CD1	TYR- 383	3.89	0	Hydrophobic	false
CBA	CZ	TYR- 383	4.39	0	Hydrophobic	false
CAY	CZ	TYR- 383	4.18	0	Hydrophobic	false
FAF	CE1	TYR- 383	3.39	0	Hydrophobic	false
OAB	OH	TYR- 383	2.59	166.27	H-Bond (Protein Donor)	false
FAF	CE2	PHE- 387	3.78	0	Hydrophobic	false
FAH	CD2	LEU- 408	3.99	0	Hydrophobic	false
FAE	CD2	LEU- 408	3.2	0	Hydrophobic	false
FAE	CD2	LEU- 428	3.58	0	Hydrophobic	false
FAG	CD1	LEU- 428	4.46	0	Hydrophobic	false
CAL	SD	MET- 469	4.49	0	Hydrophobic	false
CAW	SD	MET- 469	3.95	0	Hydrophobic	false
CBD	CB	ASN- 472	4.03	0	Hydrophobic	false
CAJ	CB	ALA- 476	4.35	0	Hydrophobic	false
CBA	CG1	VAL- 498	4.42	0	Hydrophobic	false
CAY	CG2	VAL- 498	4.39	0	Hydrophobic	false
CAX	CD2	LEU- 499	4.24	0	Hydrophobic	false
CAM	CD2	LEU- 499	3.43	0	Hydrophobic	false
CAN	CE	MET- 503	4.44	0	Hydrophobic	false
FAI	CH2	TRP- 525	3.43	0	Hydrophobic	false
FAH	CZ2	TRP- 525	3.51	0	Hydrophobic	false