scPDB - 4egn entry

Protein Data Bank Entry:

PDB ID : 4egn

Resolution :2.000 Å

Experimental Method : X-ray

Deposition Date : 2012-03-31

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Cytochrome P450
ID:	Q2IU02_RHOP2
AC:	Q2IU02
Organism:	Rhodopseudomonas palustris
Reign:	Bacteria
TaxID:	316058
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	14.967
Number of residues:	26
Including
Standard Amino Acids:	22
Non Standard Amino Acids:	1
Water Molecules:	3
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.849	668.250

% Hydrophobic	% Polar
67.68	32.32
According to VolSite

Ligand :

HET Code:	TWO
Formula:	C9H9O4
Molecular weight:	181.165 g/mol
DrugBank ID:	-
Buried Surface Area:	84.51 %
Polar Surface area:	58.59 Å2

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

Mass center Coordinates

X	Y	Z
-3.12731	15.093	-21.6491

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
O2	NH2	ARG- 92	2.89	139.02	H-Bond (Protein Donor)	false
O2	CZ	ARG- 92	3.95	0	Ionic (Protein Cationic)	false
O1	OG	SER- 95	2.57	158.56	H-Bond (Protein Donor)	false
C1	CD1	LEU- 98	3.95	0	Hydrophobic	false
C6	CB	LEU- 98	3.79	0	Hydrophobic	false
C3	CD2	LEU- 98	3.76	0	Hydrophobic	false
C4	CG1	VAL- 181	4.34	0	Hydrophobic	false
C9	CG1	VAL- 181	3.35	0	Hydrophobic	false
C9	CE1	PHE- 182	3.41	0	Hydrophobic	false
C8	CZ	PHE- 182	4.21	0	Hydrophobic	false
C9	CE1	PHE- 185	4.09	0	Hydrophobic	false
O1	OG	SER- 244	2.63	164.09	H-Bond (Protein Donor)	false
C9	CB	SER- 247	4.08	0	Hydrophobic	false
C4	CB	SER- 247	3.81	0	Hydrophobic	false
C8	CB	ALA- 248	4.28	0	Hydrophobic	false
C2	CB	ALA- 248	3.48	0	Hydrophobic	false
C8	CZ	PHE- 298	3.87	0	Hydrophobic	false