scPDB - 4ga8 entry

Protein Data Bank Entry:

PDB ID : 4ga8

Resolution :1.940 Å

Experimental Method : X-ray

Deposition Date : 2012-07-25

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:	20.384
Number of residues:	22
Including
Standard Amino Acids:	20
Non Standard Amino Acids:	1
Water Molecules:	1
Cofactors:	NAP
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.186	300.375

% Hydrophobic	% Polar
52.81	47.19
According to VolSite

Ligand :

HET Code:	SBI
Formula:	C11H9FN2O3
Molecular weight:	236.199 g/mol
DrugBank ID:	DB02712
Buried Surface Area:	71.75 %
Polar Surface area:	67.42 Å2

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

Mass center Coordinates

X	Y	Z
-32.3341	9.80847	-7.34159

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
C6	CH2	TRP- 21	4.11	0	Hydrophobic	false
F1	CG1	VAL- 48	3.8	0	Hydrophobic	false
F1	CD1	TYR- 49	4.38	0	Hydrophobic	false
N2	NE2	HIS- 111	2.84	152	H-Bond (Ligand Donor)	false
O3	NE1	TRP- 112	2.53	156.51	H-Bond (Protein Donor)	false
C6	CZ2	TRP- 112	4.24	0	Hydrophobic	false
C5	CH2	TRP- 220	3.95	0	Hydrophobic	false
C6	SG	CYS- 299	3.85	0	Hydrophobic	false
C5	CD1	LEU- 301	3.63	0	Hydrophobic	false
C6	C4N	NAP- 401	4.22	0	Hydrophobic	false