scPDB - 4dbs entry

Protein Data Bank Entry:

PDB ID : 4dbs

Resolution :1.850 Å

Experimental Method : X-ray

Deposition Date : 2012-01-16

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
B	100 %

Ligand binding site composition:

B-Factor:	35.754
Number of residues:	23
Including
Standard Amino Acids:	21
Non Standard Amino Acids:	2
Water Molecules:	0
Cofactors:	NAP
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.076	793.125

% Hydrophobic	% Polar
62.55	37.45
According to VolSite

Ligand :

HET Code:	0HV
Formula:	C17H11N2O4
Molecular weight:	307.280 g/mol
DrugBank ID:	-
Buried Surface Area:	52.5 %
Polar Surface area:	97.98 Å2

Number of
H-Bond Acceptors:	5
H-Bond Donors:	1
Rings:	3
Aromatic rings:	3
Anionic atoms:	2
Cationic atoms:	1
Rule of Five Violation:	0
Rotatable Bonds:	4

Mass center Coordinates

X	Y	Z
34.0777	3.70213	-20.6794

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
C03	CD2	LEU- 54	3.7	0	Hydrophobic	false
C05	CD1	LEU- 54	4.07	0	Hydrophobic	false
C09	CD2	LEU- 54	3.58	0	Hydrophobic	false
C01	CD1	LEU- 54	3.61	0	Hydrophobic	false
C10	CH2	TRP- 86	3.17	0	Hydrophobic	false
O23	OG	SER- 118	2.69	148.45	H-Bond (Protein Donor)	false
C14	CE	MET- 120	3.99	0	Hydrophobic	false
C06	CD1	LEU- 128	4.48	0	Hydrophobic	false
O19	OG	SER- 129	2.56	156.33	H-Bond (Protein Donor)	false
C03	CZ2	TRP- 227	3.4	0	Hydrophobic	false
C16	CB	SER- 308	4.22	0	Hydrophobic	false
C15	CB	PHE- 311	4	0	Hydrophobic	false