scPDB - 4jq3 entry

Protein Data Bank Entry:

PDB ID : 4jq3

Resolution :1.750 Å

Experimental Method : X-ray

Deposition Date : 2013-03-19

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 C2
ID:	AK1C2_HUMAN
AC:	P52895
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:	37.737
Number of residues:	25
Including
Standard Amino Acids:	23
Non Standard Amino Acids:	1
Water Molecules:	1
Cofactors:	NAP
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.097	391.500

% Hydrophobic	% Polar
62.07	37.93
According to VolSite

Ligand :

HET Code:	ZOM
Formula:	C15H13ClNO3
Molecular weight:	290.722 g/mol
DrugBank ID:	DB04828
Buried Surface Area:	55.54 %
Polar Surface area:	62.13 Å2

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

Mass center Coordinates

X	Y	Z
116.475	100.395	202.807

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	CE1	TYR- 24	3.51	0	Hydrophobic	false
C10	CG2	VAL- 54	3.45	0	Hydrophobic	false
C2B	CG2	VAL- 54	4.09	0	Hydrophobic	false
C9	CE1	TYR- 55	3.84	0	Hydrophobic	false
OH	OH	TYR- 55	2.59	152.65	H-Bond (Protein Donor)	false
C10	CH2	TRP- 86	3.44	0	Hydrophobic	false
OH	NE2	HIS- 117	2.78	142.27	H-Bond (Protein Donor)	false
C3B	CG2	VAL- 128	3.61	0	Hydrophobic	false
CL	CG2	VAL- 128	3.67	0	Hydrophobic	false
C5B	CD1	ILE- 129	3.43	0	Hydrophobic	false
C7	CD2	LEU- 306	4.14	0	Hydrophobic	false
C7	C4N	NAP- 402	3.64	0	Hydrophobic	false