scPDB - 3wec entry

Protein Data Bank Entry:

PDB ID : 3wec

Resolution :2.190 Å

Experimental Method : X-ray

Deposition Date : 2013-07-03

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:	S6BVH1_RHOER
AC:	S6BVH1
Organism:	Rhodococcus erythropolis
Reign:	Bacteria
TaxID:	1833
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	43.599
Number of residues:	33
Including
Standard Amino Acids:	31
Non Standard Amino Acids:	1
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.588	1096.875

% Hydrophobic	% Polar
59.08	40.92
According to VolSite

Ligand :

HET Code:	AUI
Formula:	C25H33NO2
Molecular weight:	379.535 g/mol
DrugBank ID:	-
Buried Surface Area:	72.85 %
Polar Surface area:	49.33 Å2

Number of
H-Bond Acceptors:	3
H-Bond Donors:	2
Rings:	2
Aromatic rings:	1
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	1
Rotatable Bonds:	8

Mass center Coordinates

X	Y	Z
3.05914	7.66504	18.7522

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
O13	NZ	LYS- 66	2.86	169.55	H-Bond (Protein Donor)	false
C21	CE1	PHE- 68	4.41	0	Hydrophobic	false
C25	CE2	PHE- 68	3.64	0	Hydrophobic	false
C20	CZ	PHE- 88	3.91	0	Hydrophobic	false
C7	CD1	LEU- 89	4.47	0	Hydrophobic	false
C25	CD1	LEU- 102	4.4	0	Hydrophobic	false
C5	CD2	LEU- 102	3.63	0	Hydrophobic	false
C26	CD2	LEU- 186	4.04	0	Hydrophobic	false
C9	CD2	LEU- 186	3.98	0	Hydrophobic	false
C27	CG1	ILE- 188	4.29	0	Hydrophobic	false
C20	CD1	ILE- 188	3.82	0	Hydrophobic	false
C7	CD1	LEU- 249	3.32	0	Hydrophobic	false
C8	CB	ALA- 253	3.55	0	Hydrophobic	false
C11	CG2	THR- 257	4.05	0	Hydrophobic	false
C11	CB	ALA- 300	3.75	0	Hydrophobic	false
C27	CG	GLU- 302	4.2	0	Hydrophobic	false
C27	CE	MET- 397	3.71	0	Hydrophobic	false
C16	CD1	LEU- 399	3.3	0	Hydrophobic	false