scPDB - 4gab entry

Protein Data Bank Entry:

PDB ID : 4gab

Resolution :1.600 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:	18.835
Number of residues:	24
Including
Standard Amino Acids:	23
Non Standard Amino Acids:	1
Water Molecules:	0
Cofactors:	NAP
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.768	384.750

% Hydrophobic	% Polar
61.40	38.60
According to VolSite

Ligand :

HET Code:	FID
Formula:	C12H10FN3O4
Molecular weight:	279.224 g/mol
DrugBank ID:	DB02021
Buried Surface Area:	72.93 %
Polar Surface area:	110.52 Å2

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

Mass center Coordinates

X	Y	Z
-7.6523	-33.227	7.7353

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
C8I	CH2	TRP- 21	4.06	0	Hydrophobic	false
F17	CG1	VAL- 48	3.66	0	Hydrophobic	false
F17	CD1	TYR- 49	3.96	0	Hydrophobic	false
N4	NE2	HIS- 111	2.8	155.82	H-Bond (Ligand Donor)	false
C9	CZ2	TRP- 112	4.36	0	Hydrophobic	false
O6I	NE1	TRP- 112	2.63	161.99	H-Bond (Protein Donor)	false
C9	CH2	TRP- 220	4.2	0	Hydrophobic	false
C8I	SG	CYS- 299	3.94	0	Hydrophobic	false
C9	CD1	LEU- 301	3.86	0	Hydrophobic	false
O20	N	LEU- 301	3.09	146.43	H-Bond (Protein Donor)	false
C8I	C4N	NAP- 401	4.44	0	Hydrophobic	false