scPDB - 1sqp entry

Protein Data Bank Entry:

PDB ID : 1sqp

Resolution :2.700 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:	30.861
Number of residues:	37
Including
Standard Amino Acids:	36
Non Standard Amino Acids:	1
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.914	482.625

% Hydrophobic	% Polar
83.92	16.08
According to VolSite

Ligand :

HET Code:	MYX
Formula:	C25H33N3O3S2
Molecular weight:	487.678 g/mol
DrugBank ID:	DB04741
Buried Surface Area:	61.31 %
Polar Surface area:	143.81 Å2

Number of
H-Bond Acceptors:	5
H-Bond Donors:	1
Rings:	2
Aromatic rings:	2
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	12

Mass center Coordinates

X	Y	Z
71.9739	57.1083	165.134

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
C18	CD2	LEU- 121	3.83	0	Hydrophobic	false
C17	CG	MET- 124	4.16	0	Hydrophobic	false
C18	SD	MET- 124	3.61	0	Hydrophobic	false
C24	CB	ALA- 125	4.29	0	Hydrophobic	false
C4	CD1	PHE- 128	3.51	0	Hydrophobic	false
S2	CB	PHE- 128	4.38	0	Hydrophobic	false
C4	CB	TYR- 131	4.47	0	Hydrophobic	false
C6	CD2	TYR- 131	4.03	0	Hydrophobic	false
C4	CG2	VAL- 132	3.56	0	Hydrophobic	false
C6	CG	MET- 138	4.28	0	Hydrophobic	false
C8	CG1	VAL- 145	3.79	0	Hydrophobic	false
C7	CG1	ILE- 146	4.08	0	Hydrophobic	false
C8	CD1	ILE- 146	3.78	0	Hydrophobic	false
C8	CG2	ILE- 268	4.32	0	Hydrophobic	false
C5	CB	PRO- 270	4.13	0	Hydrophobic	false
C7	CG	PRO- 270	4.08	0	Hydrophobic	false
C8	CG	PRO- 270	4.14	0	Hydrophobic	false
O1	N	GLU- 271	2.84	159.12	H-Bond (Protein Donor)	false
N1	OH	TYR- 273	3.09	139.45	H-Bond (Ligand Donor)	false
S1	CB	PHE- 274	4.26	0	Hydrophobic	false
DuAr	DuAr	PHE- 274	3.65	0	Aromatic Face/Face	false
DuAr	DuAr	PHE- 274	3.65	0	Aromatic Face/Face	false
S1	CB	ALA- 277	4.06	0	Hydrophobic	false
C8	CE1	TYR- 278	3.99	0	Hydrophobic	false
S1	CD1	LEU- 294	3.64	0	Hydrophobic	false
C18	CG1	ILE- 298	4.39	0	Hydrophobic	false