scPDB - 3tk3 entry

Protein Data Bank Entry:

PDB ID : 3tk3

Resolution :2.800 Å

Experimental Method : X-ray

Deposition Date : 2011-08-25

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Cytochrome P450 2B4
ID:	CP2B4_RABIT
AC:	P00178
Organism:	Oryctolagus cuniculus
Reign:	Eukaryota
TaxID:	9986
EC Number:	1.14.14.1

Chains:

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

Ligand binding site composition:

B-Factor:	47.390
Number of residues:	19
Including
Standard Amino Acids:	18
Non Standard Amino Acids:	1
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.799	945.000

% Hydrophobic	% Polar
66.07	33.93
According to VolSite

Ligand :

HET Code:	CPZ
Formula:	C9H7ClN2
Molecular weight:	178.618 g/mol
DrugBank ID:	DB02974
Buried Surface Area:	70.8 %
Polar Surface area:	28.68 Å2

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

Mass center Coordinates

X	Y	Z
87.4203	-28.6755	4.36608

Binding mode :

What is Poseview ?

2D View
3D View

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
CL	CG1	ILE- 101	3.66	0	Hydrophobic	false
C11	CD1	ILE- 114	4.32	0	Hydrophobic	false
C10	CG2	ILE- 114	4.5	0	Hydrophobic	false
CL	CZ	PHE- 115	4.17	0	Hydrophobic	false
CL	CE2	PHE- 297	3.95	0	Hydrophobic	false
N3	OG1	THR- 302	2.99	123.38	H-Bond (Ligand Donor)	false
C7	CD1	ILE- 363	4.41	0	Hydrophobic	false
C10	CG2	VAL- 367	3.55	0	Hydrophobic	false
C8	CG1	VAL- 477	4.36	0	Hydrophobic	false
CL	CG2	VAL- 477	4.28	0	Hydrophobic	false