scPDB - 3r7m entry

Protein Data Bank Entry:

PDB ID : 3r7m

Resolution :2.100 Å

Experimental Method : X-ray

Deposition Date : 2011-03-22

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:	19.957
Number of residues:	26
Including
Standard Amino Acids:	25
Non Standard Amino Acids:	1
Water Molecules:	0
Cofactors:	NAP
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.268	644.625

% Hydrophobic	% Polar
69.63	30.37
According to VolSite

Ligand :

HET Code:	SUZ
Formula:	C20H16FO3S
Molecular weight:	355.403 g/mol
DrugBank ID:	-
Buried Surface Area:	56.98 %
Polar Surface area:	76.41 Å2

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

Mass center Coordinates

X	Y	Z
4.09036	-4.40844	16.0073

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
C9	CZ	TYR- 24	3.58	0	Hydrophobic	false
C19	CD1	LEU- 54	3.8	0	Hydrophobic	false
C5	CD2	LEU- 54	4.38	0	Hydrophobic	false
C9	CD2	LEU- 54	4.32	0	Hydrophobic	false
C18	CD2	LEU- 54	3.6	0	Hydrophobic	false
O3	NE2	HIS- 117	2.98	143.36	H-Bond (Protein Donor)	false
F	CB	SER- 118	3.69	0	Hydrophobic	false
C9	CH2	TRP- 227	3.25	0	Hydrophobic	false
C11	CZ	PHE- 306	3.87	0	Hydrophobic	false
C3	CB	SER- 310	4.42	0	Hydrophobic	false
C1	CB	SER- 310	4.31	0	Hydrophobic	false
C11	C4N	NAP- 700	3.36	0	Hydrophobic	false