scPDB - 3ug8 entry

Protein Data Bank Entry:

PDB ID : 3ug8

Resolution :1.730 Å

Experimental Method : X-ray

Deposition Date : 2011-11-02

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:	19.773
Number of residues:	34
Including
Standard Amino Acids:	30
Non Standard Amino Acids:	1
Water Molecules:	3
Cofactors:	NAP
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.047	617.625

% Hydrophobic	% Polar
65.03	34.97
According to VolSite

Ligand :

HET Code:	IMN
Formula:	C19H15ClNO4
Molecular weight:	356.780 g/mol
DrugBank ID:	DB00328
Buried Surface Area:	71.89 %
Polar Surface area:	71.36 Å2

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

Mass center Coordinates

X	Y	Z
2.73968	6.40412	-13.4442

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
C16	CG	LEU- 54	4.27	0	Hydrophobic	false
C17	CE2	TYR- 55	4.07	0	Hydrophobic	false
O3	OH	TYR- 55	2.7	146.16	H-Bond (Protein Donor)	false
C16	CZ3	TRP- 86	3.89	0	Hydrophobic	false
O3	NE2	HIS- 117	3.01	149.79	H-Bond (Protein Donor)	false
CL	CE	MET- 120	4	0	Hydrophobic	false
C14	CE	MET- 120	3.41	0	Hydrophobic	false
C12	CB	ASN- 167	4.17	0	Hydrophobic	false
C6	CE2	TYR- 216	4.48	0	Hydrophobic	false
C6	CB	SER- 217	4.35	0	Hydrophobic	false
C6	CB	SER- 221	3.77	0	Hydrophobic	false
C17	CZ3	TRP- 227	4.13	0	Hydrophobic	false
C6	CB	TYR- 305	3.95	0	Hydrophobic	false
C6	CB	PHE- 306	4.42	0	Hydrophobic	false
CL	CD2	PHE- 306	3.93	0	Hydrophobic	false
C14	CD2	PHE- 306	3.35	0	Hydrophobic	false
C4	CB	PHE- 306	3.45	0	Hydrophobic	false
C14	CB	PHE- 306	4.38	0	Hydrophobic	false
C14	CB	PHE- 311	4.4	0	Hydrophobic	false
CL	CE1	TYR- 317	3.83	0	Hydrophobic	false
CL	CG	PRO- 318	3.67	0	Hydrophobic	false
CL	CE2	TYR- 319	3.35	0	Hydrophobic	false
C17	C4N	NAP- 1001	3.96	0	Hydrophobic	false