scPDB - 3ua5 entry

Protein Data Bank Entry:

PDB ID : 3ua5

Resolution :2.800 Å

Experimental Method : X-ray

Deposition Date : 2011-10-21

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Cytochrome P450 2B6
ID:	CP2B6_HUMAN
AC:	P20813
Organism:	Homo sapiens
Reign:	Eukaryota
TaxID:	9606
EC Number:	1.14.13

Chains:

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

Ligand binding site composition:

B-Factor:	53.244
Number of residues:	31
Including
Standard Amino Acids:	30
Non Standard Amino Acids:	1
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.539	1326.375

% Hydrophobic	% Polar
62.85	37.15
According to VolSite

Ligand :

HET Code:	06X
Formula:	C20H26ClN2O5
Molecular weight:	409.884 g/mol
DrugBank ID:	-
Buried Surface Area:	47.45 %
Polar Surface area:	101.5 Å2

Number of
H-Bond Acceptors:	6
H-Bond Donors:	2
Rings:	2
Aromatic rings:	1
Anionic atoms:	0
Cationic atoms:	1
Rule of Five Violation:	0
Rotatable Bonds:	10

Mass center Coordinates

X	Y	Z
18.4376	13.935	39.8068

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
CAC	CD1	LEU- 51	3.66	0	Hydrophobic	false
CAO	CD1	LEU- 51	4.46	0	Hydrophobic	false
CAN	CD2	LEU- 51	3.5	0	Hydrophobic	false
NAP	OE1	GLN- 215	3.28	123.03	H-Bond (Ligand Donor)	false
CAO	CB	GLN- 215	4.33	0	Hydrophobic	false
CAN	CB	GLN- 215	4.35	0	Hydrophobic	false
CLAG	CG	GLU- 218	3.4	0	Hydrophobic	false
CAL	CB	GLU- 218	3.6	0	Hydrophobic	false
CAL	CD2	LEU- 219	3.4	0	Hydrophobic	false
CAB	CE	MET- 365	3.59	0	Hydrophobic	false
CAC	CE	MET- 365	3.77	0	Hydrophobic	false
CAH	CG	PRO- 368	3.79	0	Hydrophobic	false
CAB	CE1	PHE- 389	4.33	0	Hydrophobic	false
CAI	CZ	PHE- 389	3.15	0	Hydrophobic	false
CLAG	CG1	VAL- 477	4.37	0	Hydrophobic	false
CBB	CG1	VAL- 477	4.42	0	Hydrophobic	false
CAB	CB	VAL- 477	3.72	0	Hydrophobic	false
CAC	CB	VAL- 477	4.14	0	Hydrophobic	false