scPDB - 4i5x entry

Protein Data Bank Entry:

PDB ID : 4i5x

Resolution :2.100 Å

Experimental Method : X-ray

Deposition Date : 2012-11-29

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 B10
ID:	AK1BA_HUMAN
AC:	O60218
Organism:	Homo sapiens
Reign:	Eukaryota
TaxID:	9606
EC Number:	1.1.1

Chains:

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

Ligand binding site composition:

B-Factor:	26.769
Number of residues:	24
Including
Standard Amino Acids:	21
Non Standard Amino Acids:	1
Water Molecules:	2
Cofactors:	NAP
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.073	391.500

% Hydrophobic	% Polar
65.52	34.48
According to VolSite

Ligand :

HET Code:	FLF
Formula:	C14H9F3NO2
Molecular weight:	280.222 g/mol
DrugBank ID:	DB02266
Buried Surface Area:	64.32 %
Polar Surface area:	52.16 Å2

Number of
H-Bond Acceptors:	3
H-Bond Donors:	1
Rings:	2
Aromatic rings:	2
Anionic atoms:	1
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	4

Mass center Coordinates

X	Y	Z
24.9363	-21.9811	8.05035

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
F2	CZ2	TRP- 21	3.68	0	Hydrophobic	false
C2'	CH2	TRP- 21	3.5	0	Hydrophobic	false
F3	CE2	TRP- 21	3.38	0	Hydrophobic	false
F1	CB	LYS- 22	3.29	0	Hydrophobic	false
C5'	CG2	VAL- 48	3.96	0	Hydrophobic	false
O2	OH	TYR- 49	2.59	124.39	H-Bond (Protein Donor)	false
F3	CE1	TYR- 49	4.3	0	Hydrophobic	false
O1	NE2	HIS- 111	2.86	149.9	H-Bond (Protein Donor)	false
F2	CG	PRO- 219	3.76	0	Hydrophobic	false
C1	SG	CYS- 299	4.47	0	Hydrophobic	false
C5	CG1	VAL- 301	3.7	0	Hydrophobic	false
C3	CD1	LEU- 302	4.28	0	Hydrophobic	false
C4	CG	LEU- 302	3.88	0	Hydrophobic	false