scPDB - 3cv6 entry

Protein Data Bank Entry:

PDB ID : 3cv6

Resolution :2.100 Å

Experimental Method : X-ray

Deposition Date : 2008-04-17

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 C21
ID:	AK1CL_MOUSE
AC:	Q91WR5
Organism:	Mus musculus
Reign:	Eukaryota
TaxID:	10090
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	34.357
Number of residues:	26
Including
Standard Amino Acids:	24
Non Standard Amino Acids:	1
Water Molecules:	1
Cofactors:	NAP
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.679	357.750

% Hydrophobic	% Polar
60.38	39.62
According to VolSite

Ligand :

HET Code:	HXS
Formula:	C18H22O2
Molecular weight:	270.366 g/mol
DrugBank ID:	DB07931
Buried Surface Area:	71.73 %
Polar Surface area:	40.46 Å2

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

Mass center Coordinates

X	Y	Z
-58.0422	-13.5042	-18.4947

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
C1	CB	ALA- 24	3.83	0	Hydrophobic	false
O16	N	LEU- 25	2.8	170.76	H-Bond (Protein Donor)	false
C18	CD2	LEU- 27	4.46	0	Hydrophobic	false
C	CD2	LEU- 27	4.1	0	Hydrophobic	false
O16	O	TYR- 55	3.31	142.02	H-Bond (Ligand Donor)	false
C4	CD1	TYR- 55	3.44	0	Hydrophobic	false
C3	CB	TYR- 55	3.46	0	Hydrophobic	false
O15	NE2	HIS- 117	2.81	132.58	H-Bond (Protein Donor)	false
O15	OH	TYR- 118	3.13	137.2	H-Bond (Ligand Donor)	false
C17	CZ	PHE- 129	3.94	0	Hydrophobic	false
C18	CE2	PHE- 129	4.18	0	Hydrophobic	false
C19	CG	TYR- 224	3.82	0	Hydrophobic	false
C20	CD1	TYR- 224	3.28	0	Hydrophobic	false
C8	CE2	TRP- 227	4.03	0	Hydrophobic	false
C20	CD2	TRP- 227	3.9	0	Hydrophobic	false
C10	CZ2	TRP- 227	3.25	0	Hydrophobic	false