scPDB - 3gph entry

Protein Data Bank Entry:

PDB ID : 3gph

Resolution :2.700 Å

Experimental Method : X-ray

Deposition Date : 2009-03-23

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Cytochrome P450 2E1
ID:	CP2E1_HUMAN
AC:	P05181
Organism:	Homo sapiens
Reign:	Eukaryota
TaxID:	9606
EC Number:	1.14.13

Chains:

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

Ligand binding site composition:

B-Factor:	21.338
Number of residues:	30
Including
Standard Amino Acids:	29
Non Standard Amino Acids:	1
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.987	610.875

% Hydrophobic	% Polar
76.24	23.76
According to VolSite

Ligand :

HET Code:	OID
Formula:	C13H21N2O2
Molecular weight:	237.318 g/mol
DrugBank ID:	-
Buried Surface Area:	76.43 %
Polar Surface area:	57.95 Å2

Number of
H-Bond Acceptors:	3
H-Bond Donors:	0
Rings:	1
Aromatic rings:	1
Anionic atoms:	1
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	10

Mass center Coordinates

X	Y	Z
28.8181	30.3033	24.4577

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
C3	CZ	PHE- 106	3.83	0	Hydrophobic	false
C5	CZ	PHE- 106	4.27	0	Hydrophobic	false
O1	ND2	ASN- 206	3.27	126.02	H-Bond (Protein Donor)	false
C4	CB	ASN- 206	3.81	0	Hydrophobic	false
C6	CB	PHE- 207	4.37	0	Hydrophobic	false
C7	CD1	PHE- 207	3.38	0	Hydrophobic	false
C10	CE1	PHE- 207	3.91	0	Hydrophobic	false
C5	CD1	LEU- 210	4.1	0	Hydrophobic	false
C3	CG	PHE- 298	3.47	0	Hydrophobic	false
C7	CE1	PHE- 298	4.34	0	Hydrophobic	false
C9	CE1	PHE- 298	4.47	0	Hydrophobic	false
C6	CD1	PHE- 298	3.28	0	Hydrophobic	false
C8	CG	GLU- 302	4.15	0	Hydrophobic	false
C10	CG2	THR- 303	3.84	0	Hydrophobic	false
C11	CG2	VAL- 364	3.74	0	Hydrophobic	false
C11	CD1	LEU- 368	4.39	0	Hydrophobic	false
C7	CE2	PHE- 478	4.29	0	Hydrophobic	false
C9	CE2	PHE- 478	3.72	0	Hydrophobic	false