scPDB - 4hmn entry

Protein Data Bank Entry:

PDB ID : 4hmn

Resolution :2.400 Å

Experimental Method : X-ray

Deposition Date : 2012-10-18

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:	27.123
Number of residues:	28
Including
Standard Amino Acids:	25
Non Standard Amino Acids:	1
Water Molecules:	2
Cofactors:	NAP
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.417	577.125

% Hydrophobic	% Polar
68.42	31.58
According to VolSite

Ligand :

HET Code:	16J
Formula:	C15H20ClN3O2
Molecular weight:	309.791 g/mol
DrugBank ID:	-
Buried Surface Area:	74.65 %
Polar Surface area:	36.01 Å2

Number of
H-Bond Acceptors:	3
H-Bond Donors:	0
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
-2.14762	5.47952	13.6543

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
CAG	CG	TYR- 24	3.69	0	Hydrophobic	false
CAH	CE2	TYR- 24	3.29	0	Hydrophobic	false
OAA	OH	TYR- 55	2.88	147.45	H-Bond (Protein Donor)	false
CAM	CZ3	TRP- 86	3.86	0	Hydrophobic	false
OAA	NE2	HIS- 117	3.06	147.31	H-Bond (Protein Donor)	false
CAE	CB	SER- 118	4.31	0	Hydrophobic	false
CAE	CE	MET- 120	4	0	Hydrophobic	false
CAQ	CE	MET- 120	3.75	0	Hydrophobic	false
CLA	CB	ASN- 167	4.44	0	Hydrophobic	false
CAC	CB	ASN- 167	4.18	0	Hydrophobic	false
CAH	CZ3	TRP- 227	3.23	0	Hydrophobic	false
CAG	CZ	PHE- 306	4.35	0	Hydrophobic	false
CAH	CE2	PHE- 306	4.35	0	Hydrophobic	false
CAN	CE2	PHE- 306	3.83	0	Hydrophobic	false
CAF	CB	PHE- 306	4.04	0	Hydrophobic	false
CAN	CZ	PHE- 311	3.98	0	Hydrophobic	false
CLA	CG	PRO- 318	3.29	0	Hydrophobic	false
CLA	CE2	TYR- 319	3.58	0	Hydrophobic	false
CAG	C5N	NAP- 401	3.39	0	Hydrophobic	false