scPDB - 4n4w entry

Protein Data Bank Entry:

PDB ID : 4n4w

Resolution :2.800 Å

Experimental Method : X-ray

Deposition Date : 2013-10-08

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Smoothened homolog
ID:	SMO_HUMAN
AC:	Q99835
Organism:	Homo sapiens
Reign:	Eukaryota
TaxID:	9606
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	0.000
Number of residues:	42
Including
Standard Amino Acids:	42
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.228	445.500

% Hydrophobic	% Polar
63.64	36.36
According to VolSite

Ligand :

HET Code:	SNT
Formula:	C23H28N5
Molecular weight:	374.502 g/mol
DrugBank ID:	-
Buried Surface Area:	80.8 %
Polar Surface area:	37.86 Å2

Number of
H-Bond Acceptors:	3
H-Bond Donors:	1
Rings:	4
Aromatic rings:	3
Anionic atoms:	0
Cationic atoms:	1
Rule of Five Violation:	0
Rotatable Bonds:	5

Mass center Coordinates

X	Y	Z
-13.4856	-21.1052	-9.4195

Binding mode :

What is Poseview ?

2D View
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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
C15	CE	MET- 230	3.54	0	Hydrophobic	false
C15	CD1	ILE- 234	4.46	0	Hydrophobic	false
C13	CE2	PHE- 274	3.45	0	Hydrophobic	false
C18	CZ2	TRP- 281	3.91	0	Hydrophobic	false
C20	CD1	LEU- 325	4.14	0	Hydrophobic	false
C12	CD2	LEU- 325	3.76	0	Hydrophobic	false
C11	CG1	VAL- 329	3.63	0	Hydrophobic	false
C1	CG1	VAL- 386	4	0	Hydrophobic	false
C16	CB	SER- 387	3.59	0	Hydrophobic	false
C18	CD1	ILE- 389	3.78	0	Hydrophobic	false
C18	CG	PHE- 391	3.45	0	Hydrophobic	false
C20	CZ	PHE- 391	3.58	0	Hydrophobic	false
N5	OH	TYR- 394	2.78	165.79	H-Bond (Protein Donor)	false
C18	CZ	TYR- 394	4.18	0	Hydrophobic	false
C20	CG1	VAL- 404	4.48	0	Hydrophobic	false
C22	CD1	ILE- 408	4.5	0	Hydrophobic	false
C21	CG2	VAL- 463	3.62	0	Hydrophobic	false
C8	CG2	THR- 466	4.24	0	Hydrophobic	false
C22	CG2	THR- 466	3.98	0	Hydrophobic	false
N2	NE2	HIS- 470	3.15	136.54	H-Bond (Protein Donor)	false
C1	CD2	LEU- 515	4.49	0	Hydrophobic	false
C23	CB	GLU- 518	3.82	0	Hydrophobic	false
C16	CB	GLU- 518	4.15	0	Hydrophobic	false
C2	CG	GLU- 518	3.72	0	Hydrophobic	false
C1	CB	GLU- 518	4.05	0	Hydrophobic	false
C23	CB	ASN- 521	3.7	0	Hydrophobic	false
C23	CG	LEU- 522	3.88	0	Hydrophobic	false
C16	CD1	LEU- 522	3.72	0	Hydrophobic	false
C8	CE	MET- 525	3.62	0	Hydrophobic	false
C12	CG	MET- 525	3.77	0	Hydrophobic	false
C14	CB	THR- 528	3.83	0	Hydrophobic	false