scPDB - 1xf0 entry

Protein Data Bank Entry:

PDB ID : 1xf0

Resolution :2.000 Å

Experimental Method : X-ray

Deposition Date : 2004-09-13

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Aldo-keto reductase family 1 member C3
ID:	AK1C3_HUMAN
AC:	P42330
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:	16.448
Number of residues:	30
Including
Standard Amino Acids:	26
Non Standard Amino Acids:	1
Water Molecules:	3
Cofactors:	NAP
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.298	685.125

% Hydrophobic	% Polar
64.53	35.47
According to VolSite

Ligand :

HET Code:	ASD
Formula:	C19H26O2
Molecular weight:	286.409 g/mol
DrugBank ID:	DB01536
Buried Surface Area:	65.38 %
Polar Surface area:	34.14 Å2

Number of
H-Bond Acceptors:	2
H-Bond Donors:	0
Rings:	4
Aromatic rings:	0
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	0

Mass center Coordinates

X	Y	Z
18.51	32.1089	12.2037

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
C1	CD2	LEU- 54	3.78	0	Hydrophobic	false
C2	CD1	LEU- 54	4.17	0	Hydrophobic	false
C1	CH2	TRP- 86	3.89	0	Hydrophobic	false
C12	CB	SER- 118	4.18	0	Hydrophobic	false
C16	CE	MET- 120	4.06	0	Hydrophobic	false
C14	CE	MET- 120	3.94	0	Hydrophobic	false
O1	OG	SER- 129	3.06	155.33	H-Bond (Protein Donor)	false
C18	CZ	TYR- 216	4.22	0	Hydrophobic	false
C19	CE2	TRP- 227	3.93	0	Hydrophobic	false
C2	CH2	TRP- 227	4.34	0	Hydrophobic	false
C6	CD2	TRP- 227	3.52	0	Hydrophobic	false
C18	CG	PHE- 306	4.43	0	Hydrophobic	false
C19	CE1	PHE- 306	3.34	0	Hydrophobic	false
C8	CD1	PHE- 306	3.77	0	Hydrophobic	false
C15	CB	PHE- 306	3.47	0	Hydrophobic	false
C7	CD1	PHE- 306	4.04	0	Hydrophobic	false
C1	CZ	PHE- 311	4.43	0	Hydrophobic	false
C14	CB	PHE- 311	4.49	0	Hydrophobic	false
C2	CE2	PHE- 311	4.09	0	Hydrophobic	false
C9	CE2	PHE- 311	4.32	0	Hydrophobic	false
C7	CD2	PHE- 311	3.88	0	Hydrophobic	false
C16	CE1	TYR- 317	3.99	0	Hydrophobic	false
C16	CG	PRO- 318	4.41	0	Hydrophobic	false
C16	CE2	TYR- 319	3.69	0	Hydrophobic	false