scPDB - 3tgu entry

Protein Data Bank Entry:

PDB ID : 3tgu

Resolution :2.700 Å

Experimental Method : X-ray

Deposition Date : 2011-08-17

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Cytochrome b
ID:	CYB_CHICK
AC:	P18946
Organism:	Gallus gallus
Reign:	Eukaryota
TaxID:	9031
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	43.530
Number of residues:	38
Including
Standard Amino Acids:	37
Non Standard Amino Acids:	1
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.093	1616.625

% Hydrophobic	% Polar
81.00	19.00
According to VolSite

Ligand :

HET Code:	WF3
Formula:	C22H19F3N2O4
Molecular weight:	432.392 g/mol
DrugBank ID:	-
Buried Surface Area:	75.2 %
Polar Surface area:	70.54 Å2

Number of
H-Bond Acceptors:	6
H-Bond Donors:	0
Rings:	3
Aromatic rings:	3
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	8

Mass center Coordinates

X	Y	Z
8.9081	132.224	81.7399

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
C27	CD2	LEU- 122	4.22	0	Hydrophobic	false
C25	CE	MET- 125	3.57	0	Hydrophobic	false
C28	CB	MET- 125	3.77	0	Hydrophobic	false
C1	CB	ALA- 128	4.46	0	Hydrophobic	false
C8	CE1	PHE- 129	3.27	0	Hydrophobic	false
C15	CD1	PHE- 129	3.87	0	Hydrophobic	false
C29	CB	PHE- 129	3.96	0	Hydrophobic	false
C1	CB	TYR- 132	3.79	0	Hydrophobic	false
C8	CD2	TYR- 132	4.43	0	Hydrophobic	false
C8	CG2	VAL- 133	3.32	0	Hydrophobic	false
C10	CG	MET- 139	4.4	0	Hydrophobic	false
C11	SD	MET- 139	4.17	0	Hydrophobic	false
C8	CB	ALA- 144	3.84	0	Hydrophobic	false
C15	CG1	ILE- 147	3.57	0	Hydrophobic	false
F22	CD1	ILE- 147	3.3	0	Hydrophobic	false
C12	CG2	ILE- 269	3.97	0	Hydrophobic	false
F20	CG	PRO- 271	3.8	0	Hydrophobic	false
C14	CB	PRO- 271	3.59	0	Hydrophobic	false
C13	CB	PRO- 271	3.61	0	Hydrophobic	false
C1	CG	GLU- 272	3.78	0	Hydrophobic	false
O4	N	GLU- 272	3.08	157.93	H-Bond (Protein Donor)	false
C1	CE1	TYR- 274	3.62	0	Hydrophobic	false
C1	CE1	PHE- 275	3.73	0	Hydrophobic	false
C15	CD1	PHE- 275	4.37	0	Hydrophobic	false
F20	CB	PHE- 275	3.58	0	Hydrophobic	false
DuAr	DuAr	PHE- 275	3.93	0	Aromatic Face/Face	false
F21	CB	ALA- 278	3.26	0	Hydrophobic	false
F20	CB	TYR- 279	3.46	0	Hydrophobic	false
F21	CB	TYR- 279	4.18	0	Hydrophobic	false
F22	CD1	TYR- 279	3.48	0	Hydrophobic	false
F22	CD2	LEU- 282	3.82	0	Hydrophobic	false
F21	CD1	LEU- 295	3.34	0	Hydrophobic	false
F22	CD2	LEU- 295	4.32	0	Hydrophobic	false