scPDB - 1sqq entry

Protein Data Bank Entry:

PDB ID : 1sqq

Resolution :3.000 Å

Experimental Method : X-ray

Deposition Date : 2004-03-19

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_BOVIN
AC:	P00157
Organism:	Bos taurus
Reign:	Eukaryota
TaxID:	9913
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	24.135
Number of residues:	32
Including
Standard Amino Acids:	31
Non Standard Amino Acids:	1
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.755	381.375

% Hydrophobic	% Polar
87.61	12.39
According to VolSite

Ligand :

HET Code:	OST
Formula:	C19H18O3
Molecular weight:	294.344 g/mol
DrugBank ID:	DB08330
Buried Surface Area:	71.8 %
Polar Surface area:	35.53 Å2

Number of
H-Bond Acceptors:	3
H-Bond Donors:	0
Rings:	2
Aromatic rings:	2
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	6

Mass center Coordinates

X	Y	Z
69.3671	56.6988	168.797

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
C4	CD2	PHE- 128	3.77	0	Hydrophobic	false
C5	CB	TYR- 131	3.61	0	Hydrophobic	false
C4	CB	TYR- 131	4.29	0	Hydrophobic	false
C4	CG2	VAL- 132	3.41	0	Hydrophobic	false
C10	SD	MET- 138	3.99	0	Hydrophobic	false
C4	CB	ALA- 143	4.29	0	Hydrophobic	false
C7	CG1	ILE- 146	3.7	0	Hydrophobic	false
C8	CD1	ILE- 146	3.65	0	Hydrophobic	false
C14	CD1	ILE- 146	3.85	0	Hydrophobic	false
C15	CG2	ILE- 146	4.14	0	Hydrophobic	false
C9	CG2	ILE- 268	3.5	0	Hydrophobic	false
C8	CG	PRO- 270	3.52	0	Hydrophobic	false
C7	CB	PRO- 270	3.86	0	Hydrophobic	false
C5	CG	GLU- 271	3.7	0	Hydrophobic	false
O3	N	GLU- 271	2.92	158.22	H-Bond (Protein Donor)	false
C5	CE2	TYR- 273	3.45	0	Hydrophobic	false
C5	CE2	PHE- 274	3.48	0	Hydrophobic	false
C15	CG	PHE- 274	3.45	0	Hydrophobic	false
C14	CB	PHE- 274	3.54	0	Hydrophobic	false
C18	CD1	LEU- 294	3.65	0	Hydrophobic	false