scPDB - 4afh entry

Protein Data Bank Entry:

PDB ID : 4afh

Resolution :1.880 Å

Experimental Method : X-ray

Deposition Date : 2012-01-19

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Achbp
ID:	I6L8L2_CAPTE
AC:	I6L8L2
Organism:	Capitella teleta
Reign:	Eukaryota
TaxID:	283909
EC Number:	/

Chains:

Chain Name:	Percentage of Residues within binding site
B	59 %
C	41 %

Ligand binding site composition:

B-Factor:	25.824
Number of residues:	37
Including
Standard Amino Acids:	33
Non Standard Amino Acids:	1
Water Molecules:	3
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.266	1039.500

% Hydrophobic	% Polar
50.97	49.03
According to VolSite

Ligand :

HET Code:	L0B
Formula:	C22H28NO2
Molecular weight:	338.463 g/mol
DrugBank ID:	DB05137
Buried Surface Area:	77.01 %
Polar Surface area:	41.74 Å2

Number of
H-Bond Acceptors:	2
H-Bond Donors:	2
Rings:	3
Aromatic rings:	2
Anionic atoms:	0
Cationic atoms:	1
Rule of Five Violation:	0
Rotatable Bonds:	6

Mass center Coordinates

X	Y	Z
-30.3826	86.4503	12.4284

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
C13	CD1	ILE- 64	4.49	0	Hydrophobic	false
C15	CG2	ILE- 64	4.22	0	Hydrophobic	false
C14	CE1	PHE- 102	3.97	0	Hydrophobic	false
C13	CE1	PHE- 102	4.03	0	Hydrophobic	false
C20	CB	PHE- 102	3.43	0	Hydrophobic	false
C6	CG1	ILE- 118	3.39	0	Hydrophobic	false
C6	CD2	LEU- 126	3.85	0	Hydrophobic	false
C5	CG	LEU- 126	3.75	0	Hydrophobic	false
C15	CG2	ILE- 128	3.7	0	Hydrophobic	false
C2	CD1	ILE- 128	3.87	0	Hydrophobic	false
O2	O	SER- 152	2.61	160.33	H-Bond (Ligand Donor)	false
C14	CZ3	TRP- 153	4.2	0	Hydrophobic	false
C12	CE2	TRP- 153	4.48	0	Hydrophobic	false
C16	CE3	TRP- 153	3.97	0	Hydrophobic	false
C15	CZ2	TRP- 153	3.66	0	Hydrophobic	false
N1	O	TRP- 153	2.9	140.77	H-Bond (Ligand Donor)	false
C1	CG1	VAL- 154	4.38	0	Hydrophobic	false
C13	CZ	PHE- 175	3.77	0	Hydrophobic	false
C14	CZ	TYR- 194	4.35	0	Hydrophobic	false
C8	SG	CYS- 196	4.02	0	Hydrophobic	false
C4	SG	CYS- 197	3.47	0	Hydrophobic	false
C19	CB	TYR- 201	3.95	0	Hydrophobic	false
C8	CZ	TYR- 201	4.13	0	Hydrophobic	false
C21	CB	GLU- 203	3.69	0	Hydrophobic	false
O1	O	HOH- 2127	2.8	139.41	H-Bond (Protein Donor)	false